5-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 838320
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C1CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H19N5O3/c26-18-9-14(12-25(18)11-13-5-7-21-8-6-13)19(27)22-10-17-23-16-4-2-1-3-15(16)20(28)24-17/h1-8,14H,9-12H2,(H,22,27)(H,23,24,28)
• InChIKey: YPEQRALXDNWGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.65313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6890477
• LogD (pH = 7.4): -0.58268845
• Log P: -0.5789776
• 摩尔折射率: 103.2459 cm^3
• 极化性: 38.29353 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.12
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5