N-(4-cyclohexylphenyl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 618306
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)Nc1ccc(cc1)C1CCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(CC1)nc[nH]c2=O)Nc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c26-20-18-10-12-25(13-11-19(18)22-14-23-20)21(27)24-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-9,14-15H,1-5,10-13H2,(H,24,27)(H,22,23,26)
• InChIKey: NBHZCCPTKGPHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyclohexylphenyl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-(4-cyclohexylphenyl)-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-(4-cyclohexylphenyl)-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.43
• 极化表面积: 78.09 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.374091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5376034
• LogD (pH = 7.4): 2.5336258
• Log P: 2.5376866
• 摩尔折射率: 107.0343 cm^3
• 极化性: 39.71541 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 2