(2Z)-2-fluoro-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-3-phenylprop-2-en-1-one

• ChemBase编号: 732214
• 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/c2ccccc2)/F)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCc2cccnc2)ncc1C)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C25H25FN4OS/c1-18-14-28-25(32-17-20-9-5-11-27-15-20)29-23(18)21-10-6-12-30(16-21)24(31)22(26)13-19-7-3-2-4-8-19/h2-5,7-9,11,13-15,21H,6,10,12,16-17H2,1H3/b22-13-
• InChIKey: LRMPMLRWLVXGFM-XKZIYDEJSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-fluoro-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-3-phenylprop-2-en-1-one
• IUPAC传统名: (2Z)-2-fluoro-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-3-phenylprop-2-en-1-one
• 别名: 4-{1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-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): 4.4830832
• LogD (pH = 7.4): 4.559924
• Log P: 4.5610223
• 摩尔折射率: 128.0274 cm^3
• 极化性: 48.236565 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: 4.47
• LOG S: -7.03
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6