2-cyclopentyl-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 504945
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(nc(c(c1C)CC)C)CCNc1nc(nc2c1CNC2)C1CCCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C20H30N6/c1-4-16-13(2)25-26(14(16)3)10-9-22-20-17-11-21-12-18(17)23-19(24-20)15-7-5-6-8-15/h15,21H,4-12H2,1-3H3,(H,22,23,24)
• InChIKey: LIRAKEGFZZSALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-cyclopentyl-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.76158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2471716
• LogD (pH = 7.4): 2.8438175
• Log P: 3.1488626
• 摩尔折射率: 118.1114 cm^3
• 极化性: 39.682766 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.31
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6