2-(methylsulfanyl)-5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 779804
• 分子式: C19H23N3OS2
• 平均质量: 373.53542
• 单一同位素质量: 373.12825437
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C19H23N3OS2/c1-24-17-8-4-3-7-16(17)18(23)15-6-5-9-22(13-15)12-14-10-20-19(25-2)21-11-14/h3-4,7-8,10-11,15H,5-6,9,12-13H2,1-2H3
• InChIKey: YXLYWJOFESZDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyrimidine
• 别名: [2-(methylthio)phenyl](1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.190105
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7944598
• LogD (pH = 7.4): 3.848121
• Log P: 3.9096098
• 摩尔折射率: 108.7738 cm^3
• 极化性: 41.678898 Å^3
• 极化表面积: 46.09 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: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.79
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4