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

• ChemBase编号: 827029
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)N1CCc2c(=O)[nH]cnc2CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc[nH]c2=O)Nc1n(C)nc(c1c1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-13-17(14-6-4-3-5-7-14)18(25(2)24-13)23-20(28)26-10-8-15-16(9-11-26)21-12-22-19(15)27/h3-7,12H,8-11H2,1-2H3,(H,23,28)(H,21,22,27)
• InChIKey: AMBOOPNLNBEARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-(2,5-dimethyl-4-phenylpyrazol-3-yl)-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-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: 9.374028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7180791
• LogD (pH = 7.4): 0.714379
• Log P: 0.7184439
• 摩尔折射率: 118.7271 cm^3
• 极化性: 40.75518 Å^3
• 极化表面积: 91.62 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: 2
• Log P: 1.52
• LOG S: -3.26
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 2