4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 820592
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)SCC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C18H22N4O2S/c1-3-25-18-19-10-14(11-20-18)12-21-7-8-22(17(23)13-21)15-5-4-6-16(9-15)24-2/h4-6,9-11H,3,7-8,12-13H2,1-2H3
• InChIKey: PMNZWFWWVOZXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-{[2-(ethylthio)-5-pyrimidinyl]methyl}-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.527796
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9478139
• LogD (pH = 7.4): 1.9976467
• Log P: 1.9983205
• 摩尔折射率: 100.7397 cm^3
• 极化性: 38.610245 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.02
• LOG S: -3.54
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6