N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 626883
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(ncnn1C)C(NC1CCN(c2nc(nc(c2)C)c2ccccc2)CC1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NC(c1ncnn1C)C
• InChI: InChI=1S/C21H27N7/c1-15-13-19(26-20(24-15)17-7-5-4-6-8-17)28-11-9-18(10-12-28)25-16(2)21-22-14-23-27(21)3/h4-8,13-14,16,18,25H,9-12H2,1-3H3
• InChIKey: ZDMSSUYNJGJSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[1-(1-methyl-1H-1,2,4-triazol-5-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): 0.07179487
• LogD (pH = 7.4): 2.5256376
• Log P: 3.0872056
• 摩尔折射率: 134.1344 cm^3
• 极化性: 42.68376 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.5
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5