2-cyclopentyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 714899
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: n1(ncc(c1)CNc1nc(nc2c1CNC2)C1CCCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CNc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C22H26N6/c1-15-6-2-5-9-20(15)28-14-16(11-25-28)10-24-22-18-12-23-13-19(18)26-21(27-22)17-7-3-4-8-17/h2,5-6,9,11,14,17,23H,3-4,7-8,10,12-13H2,1H3,(H,24,26,27)
• InChIKey: JBIMKOJAMZSVTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.982027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0560691
• LogD (pH = 7.4): 3.6496706
• Log P: 3.95406
• 摩尔折射率: 113.7511 cm^3
• 极化性: 42.835003 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.48
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5