4-ethyl-6-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 316206
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1c(nc(cc1N1Cc2c(nc(nc2)c2ccccc2)C1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-2-18-12-20(26-22(24-18)27-10-6-7-11-27)28-14-17-13-23-21(25-19(17)15-28)16-8-4-3-5-9-16/h3-5,8-9,12-13H,2,6-7,10-11,14-15H2,1H3
• InChIKey: AMIRQBNLXRNAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-6-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 6-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-2-phenyl-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): 3.3496103
• LogD (pH = 7.4): 4.6606083
• Log P: 4.9499874
• 摩尔折射率: 123.3188 cm^3
• 极化性: 42.0894 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.67
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4