4-(1H-imidazol-1-ylmethyl)-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 371413
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(ncc(CN2CCC(Cn3cncc3)(CC2)O)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H25N5OS/c1-2-9-24-16-19-10-15(11-20-16)12-21-6-3-17(23,4-7-21)13-22-8-5-18-14-22/h5,8,10-11,14,23H,2-4,6-7,9,12-13H2,1H3
• InChIKey: GEVPRMBOHZQIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-{[2-(propylthio)pyrimidin-5-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7814806
• LogD (pH = 7.4): 0.9786009
• Log P: 1.222443
• 摩尔折射率: 98.8461 cm^3
• 极化性: 37.774914 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.41
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7