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

• ChemBase编号: 850524
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(N2CCC(CC2)NCCc2nc[nH]c2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H26N6O/c1-15-12-20(26-21(25-15)18-4-2-3-5-19(18)28)27-10-7-16(8-11-27)23-9-6-17-13-22-14-24-17/h2-5,12-14,16,23,28H,6-11H2,1H3,(H,22,24)
• InChIKey: WDSXXWDKKJJZFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3767486
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2771235
• LogD (pH = 7.4): 0.97131777
• Log P: 1.2171179
• 摩尔折射率: 121.3489 cm^3
• 极化性: 42.34187 Å^3
• 极化表面积: 89.96 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: 3
• Log P: 2.08
• LOG S: -2.15
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 6