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

• ChemBase编号: 648602
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: N1(C(=O)Nc2cc(Cn3ncnc3)ccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1cccc(c1)Cn1ncnc1)C
• InChI: InChI=1S/C20H23N7O/c1-14(2)6-19-22-8-16-10-26(11-18(16)25-19)20(28)24-17-5-3-4-15(7-17)9-27-13-21-12-23-27/h3-5,7-8,12-14H,6,9-11H2,1-2H3,(H,24,28)
• InChIKey: LTZTWUMCUJQIOL-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-ylmethyl)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-ylmethyl)phenyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: 2-isobutyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.266033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4175868
• LogD (pH = 7.4): 2.417876
• Log P: 2.41788
• 摩尔折射率: 119.7914 cm^3
• 极化性: 39.83434 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.54
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5