2-methoxy-4-[(1E)-3-{4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}prop-1-en-1-yl]phenol

• ChemBase编号: 482976
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c(N2CCN(CC2)C/C=C/c2cc(c(cc2)O)OC)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCN(CC1)C/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H24N4O2S/c1-25-17-14-15(5-6-16(17)24)4-3-9-22-10-12-23(13-11-22)18-7-8-20-19(21-18)26-2/h3-8,14,24H,9-13H2,1-2H3/b4-3+
• InChIKey: KXUWVBMCNIWLIP-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(1E)-3-{4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}prop-1-en-1-yl]phenol
• IUPAC传统名: 2-methoxy-4-[(1E)-3-{4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}prop-1-en-1-yl]phenol
• 别名: 2-methoxy-4-((1E)-3-{4-[2-(methylthio)pyrimidin-4-yl]piperazin-1-yl}prop-1-en-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.992553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1471303
• LogD (pH = 7.4): 3.6381516
• Log P: 3.7795117
• 摩尔折射率: 109.5947 cm^3
• 极化性: 40.828323 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.1
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6