N-(2,3-dihydro-1H-inden-4-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 512999
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)Nc2c3c(ccc2)CCC3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1cccc2c1CCC2)C
• InChI: InChI=1S/C20H24N4O/c1-13(2)9-19-21-10-15-11-24(12-18(15)22-19)20(25)23-17-8-4-6-14-5-3-7-16(14)17/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H,23,25)
• InChIKey: FXXSFTBWQJAFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.439948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0545473
• LogD (pH = 7.4): 4.0546136
• Log P: 4.054615
• 摩尔折射率: 99.9825 cm^3
• 极化性: 37.181927 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.84
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3