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

• ChemBase编号: 484800
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc(nc2c1CNC2)C1CCCC1)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)Nc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C20H27N5/c1-3-16(17-10-13(2)8-9-22-17)23-20-15-11-21-12-18(15)24-19(25-20)14-6-4-5-7-14/h8-10,14,16,21H,3-7,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: WZLLKTDSAMEXSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.371166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9937308
• LogD (pH = 7.4): 3.5991108
• Log P: 3.9028053
• 摩尔折射率: 101.7282 cm^3
• 极化性: 38.53459 Å^3
• 极化表面积: 62.73 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: 2.49
• LOG S: -1.48
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5