{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 512896
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1cnc(nc1)SCC)C
• Canonical SMILES: CCSc1ncc(cn1)CN(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C17H21N5S/c1-4-23-17-18-9-14(10-19-17)11-21(3)12-15-13(2)20-16-7-5-6-8-22(15)16/h5-10H,4,11-12H2,1-3H3
• InChIKey: JTTKSNCHHUEUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-[2-(ethylthio)pyrimidin-5-yl]-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31391904
• LogD (pH = 7.4): 1.9201604
• Log P: 2.1133134
• 摩尔折射率: 97.7277 cm^3
• 极化性: 36.662834 Å^3
• 极化表面积: 46.32 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: 2.76
• LOG S: -2.94
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 6