2-methyl-6-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 570914
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(nc(nc(c1)O)C)C1CN(CCCSC)CCC1
• Canonical SMILES: CSCCCN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C14H23N3OS/c1-11-15-13(9-14(18)16-11)12-5-3-6-17(10-12)7-4-8-19-2/h9,12H,3-8,10H2,1-2H3,(H,15,16,18)
• InChIKey: XQZPZQGWRKMAIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[3-(methylthio)propyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.674697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32798398
• LogD (pH = 7.4): 1.4424493
• Log P: 2.6372433
• 摩尔折射率: 81.6422 cm^3
• 极化性: 31.261574 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -0.99
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5