5-ethyl-2-methyl-4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine

• ChemBase编号: 430409
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: N1(c2nc(ncc2CC)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CCc1cnc(nc1N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C19H19N5/c1-3-14-9-20-13(2)22-19(14)24-11-16-10-21-18(23-17(16)12-24)15-7-5-4-6-8-15/h4-10H,3,11-12H2,1-2H3
• InChIKey: KVXRVIITQHHSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine
• 别名: 6-(5-ethyl-2-methylpyrimidin-4-yl)-2-phenyl-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): 3.787119
• LogD (pH = 7.4): 4.359714
• Log P: 4.3758965
• 摩尔折射率: 106.4514 cm^3
• 极化性: 36.083553 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.93
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3