3-[(4-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-6-methylpyrimidin-2-yl)amino]phenol

• ChemBase编号: 794402
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1c(nc(cc1N1CCC(C(c2n(ccn2)C)O)CC1)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H26N6O2/c1-14-12-18(25-21(23-14)24-16-4-3-5-17(28)13-16)27-9-6-15(7-10-27)19(29)20-22-8-11-26(20)2/h3-5,8,11-13,15,19,28-29H,6-7,9-10H2,1-2H3,(H,23,24,25)
• InChIKey: LNVPFGQVQMCODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-6-methylpyrimidin-2-yl)amino]phenol
• IUPAC传统名: 3-[(4-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-6-methylpyrimidin-2-yl)amino]phenol
• 别名: 3-[(4-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-6-methylpyrimidin-2-yl)amino]phenol

理论计算性质

JChem

• Acid pKa: 9.630712
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.140361
• LogD (pH = 7.4): 2.5159972
• Log P: 2.5922158
• 摩尔折射率: 112.5477 cm^3
• 极化性: 41.891235 Å^3
• 极化表面积: 99.33 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: 3
• Log P: 1.32
• LOG S: -4.25
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 5