6-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 603462
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2ccc(n3cncc3)cc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H23N5O/c1-15-22-19(11-20(26)23-15)17-3-2-9-24(13-17)12-16-4-6-18(7-5-16)25-10-8-21-14-25/h4-8,10-11,14,17H,2-3,9,12-13H2,1H3,(H,22,23,26)
• InChIKey: KQGUWASVTGASGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{[4-(imidazol-1-yl)phenyl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-{1-[4-(1H-imidazol-1-yl)benzyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.675038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45556954
• LogD (pH = 7.4): 1.8205369
• Log P: 3.0997145
• 摩尔折射率: 112.3659 cm^3
• 极化性: 39.35816 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.55
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4