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

• ChemBase编号: 699883
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(onc1C)c1ccc(NC(=O)N2Cc3c(nc(nc3)CC(C)C)C2)cc1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccc(cc1)c1onc(n1)C)C
• InChI: InChI=1S/C20H22N6O2/c1-12(2)8-18-21-9-15-10-26(11-17(15)24-18)20(27)23-16-6-4-14(5-7-16)19-22-13(3)25-28-19/h4-7,9,12H,8,10-11H2,1-3H3,(H,23,27)
• InChIKey: LAOHDRWZYNQDQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.655286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4938548
• LogD (pH = 7.4): 3.4939191
• Log P: 3.4939222
• 摩尔折射率: 117.4434 cm^3
• 极化性: 39.70646 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.33
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4