(1s,4s)-N1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine

• ChemBase编号: 469148
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12c(c(nc(n1)c1ncccc1)N[C@@H]1CC[C@H](N)CC1)c(nn2C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)Nc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H23N7/c1-11-15-17(21-13-8-6-12(19)7-9-13)22-16(14-5-3-4-10-20-14)23-18(15)25(2)24-11/h3-5,10,12-13H,6-9,19H2,1-2H3,(H,21,22,23)/t12-,13+
• InChIKey: JBACWJAGMQAXEJ-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
• IUPAC传统名: (1s,4s)-N1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
• 别名: (cis-4-aminocyclohexyl)[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amine

理论计算性质

JChem

• Acid pKa: 18.089542
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.231915
• LogD (pH = 7.4): -0.8508235
• Log P: 1.9731529
• 摩尔折射率: 120.2282 cm^3
• 极化性: 38.091328 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: 0.85
• LOG S: -1.38
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 3