5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 773475
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C19H18N6O/c1-3-17-21-8-14-10-25(11-16(14)24-17)19(26)15-9-22-18(23-12(15)2)13-5-4-6-20-7-13/h4-9H,3,10-11H2,1-2H3
• InChIKey: WIARTRQYNHUMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 2-ethyl-6-[(4-methyl-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): 1.4834602
• LogD (pH = 7.4): 1.4917413
• Log P: 1.491848
• 摩尔折射率: 108.0004 cm^3
• 极化性: 36.882347 Å^3
• 极化表面积: 84.76 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: -0.43
• LOG S: -2.67
• 极化表面积: 84.76 Å^2
• 可自由旋转的化学键: 3