2,3-dimethyl-7-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 420004
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(=O)n(c(nc1CCN(Cc1c(Cn3nccc3)cccc1)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-16-23-20-9-13-25(12-8-19(20)21(27)24(16)2)14-17-6-3-4-7-18(17)15-26-11-5-10-22-26/h3-7,10-11H,8-9,12-15H2,1-2H3
• InChIKey: ZEAICALEVLXBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.779218
• LogD (pH = 7.4): -0.20063473
• Log P: 1.4372851
• 摩尔折射率: 118.9555 cm^3
• 极化性: 40.507248 Å^3
• 极化表面积: 53.73 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: 0
• Log P: 1.35
• LOG S: -3.01
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4