(1s,4s)-N1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}cyclohexane-1,4-diamine

• ChemBase编号: 471114
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1CC[C@H](N)CC1)C(C)(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H26N6/c1-16(2,3)15-20-13(12-9-18-22(4)14(12)21-15)19-11-7-5-10(17)6-8-11/h9-11H,5-8,17H2,1-4H3,(H,19,20,21)/t10-,11+
• InChIKey: LIVJYDZNLVANMU-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}cyclohexane-1,4-diamine
• IUPAC传统名: (1s,4s)-N1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}cyclohexane-1,4-diamine
• 别名: (cis-4-aminocyclohexyl)(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amine

理论计算性质

JChem

• Acid pKa: 18.60815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65374476
• LogD (pH = 7.4): -0.27269086
• Log P: 2.551285
• 摩尔折射率: 101.0813 cm^3
• 极化性: 34.223976 Å^3
• 极化表面积: 81.65 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: 2
• Log P: 1.82
• LOG S: -1.95
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3