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

• ChemBase编号: 522146
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)c2c(nccc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cccnc1C)C
• InChI: InChI=1S/C17H20N4O/c1-11(2)7-16-19-8-13-9-21(10-15(13)20-16)17(22)14-5-4-6-18-12(14)3/h4-6,8,11H,7,9-10H2,1-3H3
• InChIKey: PYSUKYVUKAAVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine
• IUPAC传统名: 2-methyl-3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine
• 别名: 2-isobutyl-6-[(2-methylpyridin-3-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7456821
• LogD (pH = 7.4): 1.7896172
• Log P: 1.7902089
• 摩尔折射率: 85.0746 cm^3
• 极化性: 32.07106 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.89
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3