4-(4-{[2-(1H-imidazol-1-yl)-1-phenylethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 508947
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(N2CCC(NC(Cn3cncc3)c3ccccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H27N7/c1-16-13-20(26-21(22)24-16)28-10-7-18(8-11-28)25-19(14-27-12-9-23-15-27)17-5-3-2-4-6-17/h2-6,9,12-13,15,18-19,25H,7-8,10-11,14H2,1H3,(H2,22,24,26)
• InChIKey: NHRGVJIUUTWBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(1H-imidazol-1-yl)-1-phenylethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[2-(imidazol-1-yl)-1-phenylethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(4-{[2-(1H-imidazol-1-yl)-1-phenylethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3419998
• LogD (pH = 7.4): -0.5556812
• Log P: 2.0683923
• 摩尔折射率: 113.082 cm^3
• 极化性: 42.18615 Å^3
• 极化表面积: 84.89 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: 2.07
• LOG S: -2.71
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 6