4-{4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 436917
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)C1CN(C(=O)C1)Cc1ncccc1)CC2
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)C(=O)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C19H21N5O3/c25-17-9-13(10-24(17)11-14-3-1-2-6-20-14)19(27)23-7-4-15-16(5-8-23)21-12-22-18(15)26/h1-3,6,12-13H,4-5,7-11H2,(H,21,22,26)
• InChIKey: HWXZPAZQCAHXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 7-{[5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.374116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6684275
• LogD (pH = 7.4): -1.6549525
• Log P: -1.6506647
• 摩尔折射率: 98.2412 cm^3
• 极化性: 37.18809 Å^3
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -0.8
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3