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

• ChemBase编号: 701740
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCc3c(=O)[nH]c(nc3CC2)C)ccc1
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H25N5O/c1-14-11-15(2)26(24-14)18-6-4-5-17(12-18)13-25-9-7-19-20(8-10-25)22-16(3)23-21(19)27/h4-6,11-12H,7-10,13H2,1-3H3,(H,22,23,27)
• InChIKey: VIFHDCBHRVRYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-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: 9.459065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7441994
• LogD (pH = 7.4): -0.17505506
• Log P: 0.98514616
• 摩尔折射率: 108.6457 cm^3
• 极化性: 41.109936 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3