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

• ChemBase编号: 542362
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(NC(=O)N2Cc3c(nc(nc3)CC(C)C)C2)n(ncc1C)C1CCCC1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1c(C)cnn1C1CCCC1)C
• InChI: InChI=1S/C20H28N6O/c1-13(2)8-18-21-10-15-11-25(12-17(15)23-18)20(27)24-19-14(3)9-22-26(19)16-6-4-5-7-16/h9-10,13,16H,4-8,11-12H2,1-3H3,(H,24,27)
• InChIKey: DDABAPVBJUUTSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.714663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1988494
• LogD (pH = 7.4): 3.1989667
• Log P: 3.1989684
• 摩尔折射率: 116.7124 cm^3
• 极化性: 39.527443 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.6
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4