6-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 382436
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)c1ccc(Cn2nc(cc2C)C)cc1)C)C
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C21H23N5O2/c1-13-9-14(2)26(23-13)10-16-5-7-17(8-6-16)20(27)25-11-18-19(12-25)22-15(3)24(4)21(18)28/h5-9H,10-12H2,1-4H3
• InChIKey: GGVKFSWAUAKFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7734214
• LogD (pH = 7.4): 0.77615625
• Log P: 0.77619123
• 摩尔折射率: 119.4054 cm^3
• 极化性: 39.826824 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.75
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3