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

• ChemBase编号: 319268
• 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)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C19H20N6O/c1-13(2)6-18-20-8-15-9-24(10-17(15)23-18)19(26)14-4-3-5-16(7-14)25-11-21-22-12-25/h3-5,7-8,11-13H,6,9-10H2,1-2H3
• InChIKey: XWXXHGZWYRFHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}-1,2,4-triazole
• 别名: 2-isobutyl-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): 1.4128759
• LogD (pH = 7.4): 1.4130757
• Log P: 1.4130783
• 摩尔折射率: 110.8046 cm^3
• 极化性: 37.407967 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 0.07
• LOG S: -3.11
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4