N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 588203
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(N2CCN(CC(=O)N(Cc3cc(SC)ccc3)C)CC2)ncccn1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C19H25N5OS/c1-22(14-16-5-3-6-17(13-16)26-2)18(25)15-23-9-11-24(12-10-23)19-20-7-4-8-21-19/h3-8,13H,9-12,14-15H2,1-2H3
• InChIKey: TYNVIOACYGDESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5043787
• LogD (pH = 7.4): 2.1361809
• Log P: 2.154768
• 摩尔折射率: 108.2187 cm^3
• 极化性: 40.891525 Å^3
• 极化表面积: 52.57 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: 2.47
• LOG S: -4.02
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6