N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 742029
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)Nc1ccc(Cn3nc(cc3C)C)cc1)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H22N6O2/c1-12-8-13(2)26(24-12)9-15-4-6-16(7-5-15)23-20(28)25-10-17-18(11-25)21-14(3)22-19(17)27/h4-8H,9-11H2,1-3H3,(H,23,28)(H,21,22,27)
• InChIKey: VMMJKSDTXWQCRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.188283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6031903
• LogD (pH = 7.4): 0.59979594
• Log P: 0.6060397
• 摩尔折射率: 118.97 cm^3
• 极化性: 39.3378 Å^3

Provided by Chembridge

• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.93