2,3-dimethyl-7-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 647165
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1cc(n[nH]1)c1ccc(cc1)C)CC2)C)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H23N5O2/c1-13-4-6-15(7-5-13)18-12-19(24-23-18)21(28)26-10-8-16-17(9-11-26)22-14(2)25(3)20(16)27/h4-7,12H,8-11H2,1-3H3,(H,23,24)
• InChIKey: UKGNFPRREKMVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[5-(4-methylphenyl)-2H-pyrazole-3-carbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-{[3-(4-methylphenyl)-1H-pyrazol-5-yl]carbonyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.410384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4121497
• LogD (pH = 7.4): 1.4081132
• Log P: 1.4122297
• 摩尔折射率: 109.1389 cm^3
• 极化性: 41.33816 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.49
• LOG S: -3.22
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2