6-ethyl-2-(pyrrolidin-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidin-4-amine

• ChemBase编号: 508656
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c1(nc(cc(n1)CC)N[C@H]1CC[C@H](n2cnnc2)CC1)N1CCCC1
• Canonical SMILES: CCc1cc(N[C@@H]2CC[C@H](CC2)n2cnnc2)nc(n1)N1CCCC1
• InChI: InChI=1S/C18H27N7/c1-2-14-11-17(23-18(22-14)24-9-3-4-10-24)21-15-5-7-16(8-6-15)25-12-19-20-13-25/h11-13,15-16H,2-10H2,1H3,(H,21,22,23)/t15-,16-
• InChIKey: SQXRMCBJFBTUSF-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(pyrrolidin-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-2-(pyrrolidin-1-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyrimidin-4-amine
• 别名: 6-ethyl-2-pyrrolidin-1-yl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48781756
• LogD (pH = 7.4): 1.8028525
• Log P: 2.1906338
• 摩尔折射率: 102.9117 cm^3
• 极化性: 36.833263 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 3.46
• LOG S: -4.64
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5