3,4-dimethyl-2-[(6-methylquinazolin-4-yl)amino]pentanoic acid hydrochloride

• ChemBase编号: 189726
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: c1(c2c(ncn1)ccc(c2)C)NC(C(=O)O)C(C(C)C)C.Cl
• Canonical SMILES: OC(=O)C(C(C(C)C)C)Nc1ncnc2c1cc(C)cc2.Cl
• InChI: InChI=1S/C16H21N3O2.ClH/c1-9(2)11(4)14(16(20)21)19-15-12-7-10(3)5-6-13(12)17-8-18-15;/h5-9,11,14H,1-4H3,(H,20,21)(H,17,18,19);1H
• InChIKey: XWBFSRYSFTZPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-2-[(6-methylquinazolin-4-yl)amino]pentanoic acid hydrochloride
• IUPAC传统名: 3,4-dimethyl-2-[(6-methylquinazolin-4-yl)amino]pentanoic acid hydrochloride

登记号

• PubChem SID: 164245636
• PubChem CID: 52993663

理论计算性质

• Acid pKa: 4.018572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.248969
• LogD (pH = 7.4): 0.64722633
• Log P: 2.5288892
• 摩尔折射率: 83.0727 cm^3
• 极化性: 32.347897 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds