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

• ChemBase编号: 624526
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)c1ccc(Cn3nc(cc3C)C)cc1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H25N5O2/c1-14-12-15(2)27(25-14)13-17-4-6-18(7-5-17)22(29)26-10-8-19-20(9-11-26)23-16(3)24-21(19)28/h4-7,12H,8-11,13H2,1-3H3,(H,23,24,28)
• InChIKey: OFSFJNXEHCAZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-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: 1
• LogD (pH = 5.5): 0.89828616
• LogD (pH = 7.4): 0.895472
• Log P: 0.9011361
• 摩尔折射率: 124.1291 cm^3
• 极化性: 41.664932 Å^3
• 极化表面积: 79.59 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: 1.1
• LOG S: -2.99
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3