methyl 1-[6,7-dimethoxy-2-(thiomorpholin-4-ylmethyl)quinazolin-4-yl]piperidine-4-carboxylate

• ChemBase编号: 390628
• 分子式: C22H30N4O4S
• 平均质量: 446.563
• 单一同位素质量: 446.19877646
• SMILES: c1(c2c(nc(n1)CN1CCSCC1)cc(c(c2)OC)OC)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COc1cc2c(nc(nc2cc1OC)CN1CCSCC1)N1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C22H30N4O4S/c1-28-18-12-16-17(13-19(18)29-2)23-20(14-25-8-10-31-11-9-25)24-21(16)26-6-4-15(5-7-26)22(27)30-3/h12-13,15H,4-11,14H2,1-3H3
• InChIKey: NMNDDDORHXSTSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[6,7-dimethoxy-2-(thiomorpholin-4-ylmethyl)quinazolin-4-yl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[6,7-dimethoxy-2-(thiomorpholin-4-ylmethyl)quinazolin-4-yl]piperidine-4-carboxylate
• 别名: methyl 1-[6,7-dimethoxy-2-(4-thiomorpholinylmethyl)-4-quinazolinyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3455384
• LogD (pH = 7.4): 2.71755
• Log P: 2.7251189
• 摩尔折射率: 123.0335 cm^3
• 极化性: 48.21347 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.68
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 4