6-cyclopentyl-1-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 423934
• 分子式: C16H22N8
• 平均质量: 326.39948
• 单一同位素质量: 326.19674274
• SMILES: c12nc(nc(c1cnn2C)NC(Cn1ncnc1)C)C1CCCC1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C1CCCC1)Cn1cncn1
• InChI: InChI=1S/C16H22N8/c1-11(8-24-10-17-9-19-24)20-15-13-7-18-23(2)16(13)22-14(21-15)12-5-3-4-6-12/h7,9-12H,3-6,8H2,1-2H3,(H,20,21,22)
• InChIKey: RQYPYEDRYQTTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.648214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.87702
• LogD (pH = 7.4): 1.8773713
• Log P: 1.8773757
• 摩尔折射率: 116.2242 cm^3
• 极化性: 34.469604 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.49
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5