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

• ChemBase编号: 445678
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: N1(C(=O)c2nc(n3cnnc3)ccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cccc(n1)n1cnnc1)C
• InChI: InChI=1S/C18H19N7O/c1-12(2)6-16-19-7-13-8-24(9-15(13)22-16)18(26)14-4-3-5-17(23-14)25-10-20-21-11-25/h3-5,7,10-12H,6,8-9H2,1-2H3
• InChIKey: VLACAJVPESLFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-isobutyl-6-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -2.37
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: -0.81

JChem

• 摩尔折射率: 108.5892 cm^3
• 极化性: 35.877438 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.192631
• LogD (pH = 7.4): 1.1927972
• Log P: 1.1927993