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

• ChemBase编号: 794768
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)C1(Nc3ccccc3)CCCC1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)C1(CCCC1)Nc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-15-22-18-10-14-25(13-9-17(18)19(26)23-15)20(27)21(11-5-6-12-21)24-16-7-3-2-4-8-16/h2-4,7-8,24H,5-6,9-14H2,1H3,(H,22,23,26)
• InChIKey: HNHVPTYGYRGGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[1-(phenylamino)cyclopentanecarbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-7-[1-(phenylamino)cyclopentanecarbonyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(1-anilinocyclopentyl)carbonyl]-2-methyl-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: 2
• LogD (pH = 5.5): 1.2935752
• LogD (pH = 7.4): 1.2882668
• Log P: 1.2938989
• 摩尔折射率: 106.3471 cm^3
• 极化性: 39.811703 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.06
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3