2-(4-methyl-6-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)phenol

• ChemBase编号: 543905
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(N2CCC(Cn3c(ncc3)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H25N5O/c1-15-13-20(24-21(23-15)18-5-3-4-6-19(18)27)25-10-7-17(8-11-25)14-26-12-9-22-16(26)2/h3-6,9,12-13,17,27H,7-8,10-11,14H2,1-2H3
• InChIKey: JKDNSEKXCVBBIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0518947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.280107
• LogD (pH = 7.4): 3.0751355
• Log P: 3.0364983
• 摩尔折射率: 118.0791 cm^3
• 极化性: 40.733765 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.95
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4