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

• ChemBase编号: 365092
• 分子式: C25H25FN4OS
• 平均质量: 448.5556032
• 单一同位素质量: 448.17331066
• SMILES: N1(C(=O)/C=C/c2ccc(F)cc2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)N1CCCC(C1)c1nc(ncc1C)SCc1ccccn1
• InChI: InChI=1S/C25H25FN4OS/c1-18-15-28-25(32-17-22-6-2-3-13-27-22)29-24(18)20-5-4-14-30(16-20)23(31)12-9-19-7-10-21(26)11-8-19/h2-3,6-13,15,20H,4-5,14,16-17H2,1H3/b12-9+
• InChIKey: KKHALJAROCRSKG-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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): 4.6262264
• LogD (pH = 7.4): 4.6497216
• Log P: 4.6500306
• 摩尔折射率: 127.6171 cm^3
• 极化性: 48.201916 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: 3.86
• LOG S: -7.89
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6