methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})(pyrimidin-4-ylmethyl)amine

• ChemBase编号: 621535
• 分子式: C21H20N4S
• 平均质量: 360.4753
• 单一同位素质量: 360.14086766
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(Cc1ncncc1)C)c1sccc1
• Canonical SMILES: CN(Cc1cc2cccc(c2nc1c1cccs1)C)Cc1ccncn1
• InChI: InChI=1S/C21H20N4S/c1-15-5-3-6-16-11-17(12-25(2)13-18-8-9-22-14-23-18)21(24-20(15)16)19-7-4-10-26-19/h3-11,14H,12-13H2,1-2H3
• InChIKey: FVIHGCLGHVKOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})(pyrimidin-4-ylmethyl)amine
• 别名: N-methyl-1-[8-methyl-2-(2-thienyl)-3-quinolinyl]-N-(4-pyrimidinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6284027
• LogD (pH = 7.4): 4.086012
• Log P: 4.278377
• 摩尔折射率: 105.972 cm^3
• 极化性: 43.26133 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.61
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5