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

• ChemBase编号: 447118
• 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)Cc1cnccc1)CC2
• Canonical SMILES: O=C1CC(CN1Cc1cccnc1)C(=O)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C19H21N5O3/c25-17-8-14(11-24(17)10-13-2-1-5-20-9-13)19(27)23-6-3-15-16(4-7-23)21-12-22-18(15)26/h1-2,5,9,12,14H,3-4,6-8,10-11H2,(H,21,22,26)
• InChIKey: NMWJBKALWQOGSN-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-3-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-3-ylmethyl)pyrrolidin-2-one
• 别名: 7-{[5-oxo-1-(3-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: 9.3741255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8044888
• LogD (pH = 7.4): -1.7372066
• Log P: -1.7321366
• 摩尔折射率: 98.7634 cm^3
• 极化性: 37.187267 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