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

• ChemBase编号: 839790
• 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)C(C)(C)C)C1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H19N7O/c1-18(2,3)17-19-7-12-8-24(9-14(12)23-17)16(26)13-5-4-6-15(22-13)25-10-20-21-11-25/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: XKWYYXNMNFCNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-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-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-tert-butyl-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

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5910678
• LogD (pH = 7.4): 1.5912033
• Log P: 1.591205
• 摩尔折射率: 108.5151 cm^3
• 极化性: 35.876785 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.99
• LOG S: -2.21
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3