2-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 833375
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N[C@@H]2CC[C@H](CC2)n2cnnc2)c2c(n1)CCC2
• InChI: InChI=1S/C21H24N6/c1-2-5-15(6-3-1)20-25-19-8-4-7-18(19)21(26-20)24-16-9-11-17(12-10-16)27-13-22-23-14-27/h1-3,5-6,13-14,16-17H,4,7-12H2,(H,24,25,26)/t16-,17-
• InChIKey: ISGMCUCCRYMWMC-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: 2-phenyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: 2-phenyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7909603
• LogD (pH = 7.4): 3.2283316
• Log P: 3.2381957
• 摩尔折射率: 119.6462 cm^3
• 极化性: 40.35791 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4