{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}({[4-(methylsulfanyl)phenyl]methyl})amine

• ChemBase编号: 428610
• 分子式: C20H22N4S
• 平均质量: 350.48048
• 单一同位素质量: 350.15651772
• SMILES: n1c(ncc(c1C)C(NCc1ccc(SC)cc1)C)c1ccncc1
• Canonical SMILES: CSc1ccc(cc1)CNC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C20H22N4S/c1-14(22-12-16-4-6-18(25-3)7-5-16)19-13-23-20(24-15(19)2)17-8-10-21-11-9-17/h4-11,13-14,22H,12H2,1-3H3
• InChIKey: UIHNSOVDKLVWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}({[4-(methylsulfanyl)phenyl]methyl})amine
• IUPAC传统名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}({[4-(methylsulfanyl)phenyl]methyl})amine
• 别名: 1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]-N-[4-(methylthio)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86414856
• LogD (pH = 7.4): 2.590257
• Log P: 3.6829693
• 摩尔折射率: 115.6063 cm^3
• 极化性: 41.25269 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 2.24
• LOG S: -4.51
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5