2-methyl-7-[2-(1H-pyrazol-1-yl)benzoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 646998
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)c1c(n3nccc3)cccc1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C19H19N5O2/c1-13-21-16-8-12-23(11-7-14(16)18(25)22-13)19(26)15-5-2-3-6-17(15)24-10-4-9-20-24/h2-6,9-10H,7-8,11-12H2,1H3,(H,21,22,25)
• InChIKey: BYZVBTBAHVPNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[2-(1H-pyrazol-1-yl)benzoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-7-[2-(pyrazol-1-yl)benzoyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-methyl-7-[2-(1H-pyrazol-1-yl)benzoyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.231217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50355303
• LogD (pH = 7.4): 0.49806008
• Log P: 0.50368994
• 摩尔折射率: 99.2336 cm^3
• 极化性: 37.05835 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.15
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2