(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 703773
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cnc(nc2)SCC)CC1)O
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H25N5OS/c1-3-24-17-19-10-13(11-20-17)12-22-7-4-14(5-8-22)15(23)16-18-6-9-21(16)2/h6,9-11,14-15,23H,3-5,7-8,12H2,1-2H3
• InChIKey: TXZCMLIKBUEIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: (1-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45718822
• LogD (pH = 7.4): 1.2500315
• Log P: 1.4446276
• 摩尔折射率: 98.8464 cm^3
• 极化性: 37.77152 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 0.85
• LOG S: -1.45
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6