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

• ChemBase编号: 621156
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(N2CCC(CC2)NCCn2cncc2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCCn1cncc1
• InChI: InChI=1S/C21H26N6O/c1-16-14-20(25-21(24-16)18-4-2-3-5-19(18)28)27-10-6-17(7-11-27)23-9-13-26-12-8-22-15-26/h2-5,8,12,14-15,17,23,28H,6-7,9-11,13H2,1H3
• InChIKey: RVTNPRGFKIPOIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4027624
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2326447
• LogD (pH = 7.4): 0.9072214
• Log P: 1.1737101
• 摩尔折射率: 121.5448 cm^3
• 极化性: 42.337914 Å^3
• 极化表面积: 79.1 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: 2
• Log P: 2.31
• LOG S: -2.34
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6