methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 337188
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(ncc(CN(C(Cc2nccc(c2)C)C)C)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C16H22N4S/c1-12-5-6-17-15(7-12)8-13(2)20(3)11-14-9-18-16(21-4)19-10-14/h5-7,9-10,13H,8,11H2,1-4H3
• InChIKey: LKXPYKRLHQNVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(4-methylpyridin-2-yl)-N-{[2-(methylthio)pyrimidin-5-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32977313
• LogD (pH = 7.4): 2.1393604
• Log P: 3.0534172
• 摩尔折射率: 90.0628 cm^3
• 极化性: 34.576427 Å^3
• 极化表面积: 41.91 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: 2.19
• LOG S: -0.97
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6