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

• ChemBase编号: 823352
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1c(N2CCC(CC2)NCCc2nc[nH]c2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H26N6/c1-16-13-20(26-21(25-16)17-5-3-2-4-6-17)27-11-8-18(9-12-27)23-10-7-19-14-22-15-24-19/h2-6,13-15,18,23H,7-12H2,1H3,(H,22,24)
• InChIKey: HSUVKJLNBGPHEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8031242
• LogD (pH = 7.4): 0.43838742
• Log P: 2.9437191
• 摩尔折射率: 119.368 cm^3
• 极化性: 41.74788 Å^3
• 极化表面积: 69.73 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.38
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6