2-amino-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 826018
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(nc2c1CCCC2)N)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C20H23N5O2/c21-20-23-16-5-2-1-4-15(16)18(24-20)19(27)22-12-13-7-9-14(10-8-13)25-11-3-6-17(25)26/h7-10H,1-6,11-12H2,(H,22,27)(H2,21,23,24)
• InChIKey: CLOXMKJRTGNCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: 2-amino-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: 2-amino-N-[4-(2-oxopyrrolidin-1-yl)benzyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.429622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7388103
• LogD (pH = 7.4): 1.7391801
• Log P: 1.7391849
• 摩尔折射率: 103.517 cm^3
• 极化性: 38.285778 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.0
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4