3-[2-(methylsulfanyl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 428621
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1c(nccc1c1cc(cc(c1)CCC1NCCCC1)O)SC
• Canonical SMILES: CSc1nccc(n1)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C18H23N3OS/c1-23-18-20-9-7-17(21-18)14-10-13(11-16(22)12-14)5-6-15-4-2-3-8-19-15/h7,9-12,15,19,22H,2-6,8H2,1H3
• InChIKey: GGRACHRBAPPZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylsulfanyl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[2-(methylsulfanyl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[2-(methylthio)pyrimidin-4-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.574641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0614474
• LogD (pH = 7.4): 1.6394901
• Log P: 3.4470222
• 摩尔折射率: 96.5885 cm^3
• 极化性: 38.653484 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 3.4
• LOG S: -2.92
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5