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

• ChemBase编号: 399959
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: N1(C(=O)Nc2cc(n3ncnc3)ccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1cccc(c1)n1ncnc1)C
• InChI: InChI=1S/C19H21N7O/c1-13(2)6-18-21-8-14-9-25(10-17(14)24-18)19(27)23-15-4-3-5-16(7-15)26-12-20-11-22-26/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,23,27)
• InChIKey: SFKGQFQGJAGNCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.097349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3434486
• LogD (pH = 7.4): 2.3436122
• Log P: 2.3436153
• 摩尔折射率: 104.6371 cm^3
• 极化性: 38.740856 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.31
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4