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

• ChemBase编号: 358235
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1CC[C@H](N)CC1)c1ccncc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H21N7/c1-24-17-14(10-20-24)16(21-13-4-2-12(18)3-5-13)22-15(23-17)11-6-8-19-9-7-11/h6-10,12-13H,2-5,18H2,1H3,(H,21,22,23)/t12-,13+
• InChIKey: ZMWGPJSUQHOZPM-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.419136
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8217225
• LogD (pH = 7.4): -1.4386894
• Log P: 1.385312
• 摩尔折射率: 116.0087 cm^3
• 极化性: 36.319145 Å^3
• 极化表面积: 94.54 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -2.04
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 3