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

• ChemBase编号: 645900
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C20H20N6O/c1-13(2)6-18-22-10-16-11-26(12-17(16)25-18)20(27)15-8-23-19(24-9-15)14-4-3-5-21-7-14/h3-5,7-10,13H,6,11-12H2,1-2H3
• InChIKey: HJIMTLIYRYLKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 2-isobutyl-6-[(2-pyridin-3-ylpyrimidin-5-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): 2.0109098
• LogD (pH = 7.4): 2.0191834
• Log P: 2.0192902
• 摩尔折射率: 112.5585 cm^3
• 极化性: 38.799698 Å^3
• 极化表面积: 84.76 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: 6
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.13
• 极化表面积: 84.76 Å^2
• 可自由旋转的化学键: 4