1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 618337
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(N2CCC(NC(Cn3ncnc3)C)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: CC(Cn1cncn1)NC1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C21H27N7/c1-16-12-20(26-21(25-16)18-6-4-3-5-7-18)27-10-8-19(9-11-27)24-17(2)13-28-15-22-14-23-28/h3-7,12,14-15,17,19,24H,8-11,13H2,1-2H3
• InChIKey: SXUFQICOVNJFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2338258
• LogD (pH = 7.4): 0.43674806
• Log P: 2.845842
• 摩尔折射率: 134.2087 cm^3
• 极化性: 42.68601 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.43
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6