2-(2,3-difluorophenyl)-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 573861
• 分子式: C24H24F2N4OS
• 平均质量: 454.5353664
• 单一同位素质量: 454.16388885
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCc2cccnc2)ncc1C)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H24F2N4OS/c1-16-12-28-24(32-15-17-5-3-9-27-13-17)29-23(16)19-7-4-10-30(14-19)21(31)11-18-6-2-8-20(25)22(18)26/h2-3,5-6,8-9,12-13,19H,4,7,10-11,14-15H2,1H3
• InChIKey: QNCDZQNQWTYWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-{1-[(2,3-difluorophenyl)acetyl]-3-piperidinyl}-5-methyl-2-[(3-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3157854
• LogD (pH = 7.4): 4.3926263
• Log P: 4.3937244
• 摩尔折射率: 122.563 cm^3
• 极化性: 46.217716 Å^3
• 极化表面积: 58.98 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: 4.76
• LOG S: -6.77
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6