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

• ChemBase编号: 351732
• 分子式: C26H27FN4O2S
• 平均质量: 478.5815832
• 单一同位素质量: 478.18387534
• SMILES: c1(c(nc(nc1)SCCOC)C1CCN(C(=O)/C=C/c2ncccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCN(CC1)C(=O)/C=C/c1ccccn1)c1cccc(c1)F
• InChI: InChI=1S/C26H27FN4O2S/c1-33-15-16-34-26-29-18-23(20-5-4-6-21(27)17-20)25(30-26)19-10-13-31(14-11-19)24(32)9-8-22-7-2-3-12-28-22/h2-9,12,17-19H,10-11,13-16H2,1H3/b9-8+
• InChIKey: HJRIWGJUKQSQJV-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.022637
• LogD (pH = 7.4): 4.059819
• Log P: 4.060316
• 摩尔折射率: 134.4277 cm^3
• 极化性: 52.17238 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -7.2
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7