2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 706020
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C16H20N6/c1-3-14-18-7-10-8-22(9-13(10)19-14)16-20-12-6-4-5-11(12)15(17-2)21-16/h7H,3-6,8-9H2,1-2H3,(H,17,20,21)
• InChIKey: YZQUQDUBNGYMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: 2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2812542
• LogD (pH = 7.4): 2.5645154
• Log P: 2.7641253
• 摩尔折射率: 88.6222 cm^3
• 极化性: 31.659016 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 2.72
• LOG S: -3.69
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 3