5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 709063
• 分子式: C18H21N3OS2
• 平均质量: 359.50884
• 单一同位素质量: 359.11260431
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H21N3OS2/c1-13-5-3-4-6-16(13)24-15-7-9-21(10-8-15)17(22)14-11-19-18(23-2)20-12-14/h3-6,11-12,15H,7-10H2,1-2H3
• InChIKey: JEDWIZRAFNIUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3986933
• LogD (pH = 7.4): 3.3986962
• Log P: 3.3986962
• 摩尔折射率: 103.7185 cm^3
• 极化性: 39.175144 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.38
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4