1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-amine

• ChemBase编号: 480819
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(N2CCC(CC2)NCCCn2ncnc2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCCCn1cncn1
• InChI: InChI=1S/C21H27N7/c1-17-14-20(26-21(25-17)18-6-3-2-4-7-18)27-12-8-19(9-13-27)23-10-5-11-28-16-22-15-24-28/h2-4,6-7,14-16,19,23H,5,8-13H2,1H3
• InChIKey: POOMYOAMVSSIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.604744
• LogD (pH = 7.4): -0.37392214
• Log P: 2.5084028
• 摩尔折射率: 134.6553 cm^3
• 极化性: 42.68607 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.32
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7