benzyl (2S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate hydrate

• ChemBase编号: 154223
• 分子式: C27H36N6O6
• 平均质量: 540.61134
• 单一同位素质量: 540.2696329
• SMILES: CC(C)(C)NC(=O)[C@@H]1CN(CCN1C(=O)OCc1ccccc1)c1nc2cc(c(cc2c(n1)N)OC)OC.O
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)N1CCN([C@@H](C1)C(=O)NC(C)(C)C)C(=O)OCc1ccccc1.O
• InChI: InChI=1S/C27H34N6O5.H2O/c1-27(2,3)31-24(34)20-15-32(11-12-33(20)26(35)38-16-17-9-7-6-8-10-17)25-29-19-14-22(37-5)21(36-4)13-18(19)23(28)30-25;/h6-10,13-14,20H,11-12,15-16H2,1-5H3,(H,31,34)(H2,28,29,30);1H2/t20-;/m0./s1
• InChIKey: KQHMFDHSRXAELV-BDQAORGHSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate hydrate
• IUPAC传统名: benzyl (2S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate hydrate
• 别名: (2S)-4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2-[[(1,1-dimethylethyl)amino]carbonyl]-1-piperazinecarboxylic acid, phenylmethyl ester hydrate; L-765,314 hydrate

登记号

• MDL号: MFCD11045931
• PubChem SID: 162248362; 24278734
• PubChem CID: 25102593

理论计算性质

• Acid pKa: 14.706538
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.7414566
• LogD (pH = 7.4): 3.0183098
• Log P: 3.2404923
• 摩尔折射率: 144.0273 cm^3
• 极化性: 55.593033 Å^3
• 极化表面积: 132.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble14 mg/mL
• 外观: solid

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... ADRA1A(148), ADRA1B(147), ADRA1D(146)rat ... Adra1a(29412), Adra1b(24173), Adra1d(29413)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C27H34N6O5 · xH2O

详细说明

Sigma Aldrich - L3040

Biochem/physiol Actions
Potent and selective α1B-adrenoceptor antagonist.