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

• ChemBase编号: 549420
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(=O)n(c(nc1CN(C(=O)Nc1cc(C(=O)NC(C)C)ccc1)C2)C)C
• Canonical SMILES: CC(NC(=O)c1cccc(c1)NC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-11(2)20-17(25)13-6-5-7-14(8-13)22-19(27)24-9-15-16(10-24)21-12(3)23(4)18(15)26/h5-8,11H,9-10H2,1-4H3,(H,20,25)(H,22,27)
• InChIKey: YBCLHSDKTUYUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-4-oxo-N-{3-[(propan-2-yl)carbamoyl]phenyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-(isopropylcarbamoyl)phenyl]-2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-{3-[(isopropylamino)carbonyl]phenyl}-2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.990523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19414896
• LogD (pH = 7.4): 0.19414937
• Log P: 0.19415045
• 摩尔折射率: 103.752 cm^3
• 极化性: 37.869793 Å^3
• 极化表面积: 94.11 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: 2
• Log P: 0.79
• LOG S: -2.57
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3