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

• ChemBase编号: 586216
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H20N6O/c1-19(2,3)18-20-8-14-9-24(10-16(14)23-18)17(26)13-5-4-6-15(7-13)25-11-21-22-12-25/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: SADGLGOKQOVOSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8113127
• LogD (pH = 7.4): 1.8114818
• Log P: 1.811484
• 摩尔折射率: 110.7305 cm^3
• 极化性: 37.4073 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.96
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3