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

• ChemBase编号: 582852
• 分子式: C25H24F2N4OS
• 平均质量: 466.5460664
• 单一同位素质量: 466.16388885
• SMILES: N1(C(=O)/C=C/c2c(c(F)ccc2)F)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCc2ccccn2)ncc1C)/C=C/c1cccc(c1F)F
• InChI: InChI=1S/C25H24F2N4OS/c1-17-14-29-25(33-16-20-8-2-3-12-28-20)30-24(17)19-7-5-13-31(15-19)22(32)11-10-18-6-4-9-21(26)23(18)27/h2-4,6,8-12,14,19H,5,7,13,15-16H2,1H3/b11-10+
• InChIKey: GPQIIWCSPBRGQG-ZHACJKMWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7689285
• LogD (pH = 7.4): 4.7924237
• Log P: 4.7927322
• 摩尔折射率: 127.8335 cm^3
• 极化性: 47.882484 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: 3.93
• LOG S: -8.15
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6