N-(1-benzyl-1H-pyrazol-5-yl)-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 379134
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)Nc1n(ncc1)Cc1ccccc1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)Nc1ccnn1Cc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-14-22-17-9-12-25(11-8-16(17)19(27)23-14)20(28)24-18-7-10-21-26(18)13-15-5-3-2-4-6-15/h2-7,10H,8-9,11-13H2,1H3,(H,24,28)(H,22,23,27)
• InChIKey: NTCQGYNOEBSSJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzyl-1H-pyrazol-5-yl)-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-(2-benzylpyrazol-3-yl)-2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-(1-benzyl-1H-pyrazol-5-yl)-2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.23117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7128806
• LogD (pH = 7.4): 0.7073896
• Log P: 0.71302015
• 摩尔折射率: 118.1025 cm^3
• 极化性: 39.49733 Å^3
• 极化表面积: 91.62 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.09
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3