5-(2-methylphenyl)-4-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 338584
• 分子式: C29H28N4OS
• 平均质量: 480.62382
• 单一同位素质量: 480.19838254
• SMILES: C(=O)(N1CC(c2nc(ncc2c2c(C)cccc2)c2ccncc2)CCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C29H28N4OS/c1-20-8-3-4-10-23(20)25-18-31-28(21-13-15-30-16-14-21)32-27(25)22-9-7-17-33(19-22)29(34)24-11-5-6-12-26(24)35-2/h3-6,8,10-16,18,22H,7,9,17,19H2,1-2H3
• InChIKey: CQXFWROGQCHGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-4-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(2-methylphenyl)-4-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}-2-(pyridin-4-yl)pyrimidine
• 别名: 5-(2-methylphenyl)-4-{1-[2-(methylthio)benzoyl]-3-piperidinyl}-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7895885
• LogD (pH = 7.4): 5.7921686
• Log P: 5.7922015
• 摩尔折射率: 154.0183 cm^3
• 极化性: 56.495827 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -6.07
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4