{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl})amine

• ChemBase编号: 772707
• 分子式: C22H21N5S
• 平均质量: 387.50064
• 单一同位素质量: 387.1517667
• SMILES: c1(nc(cs1)CCNCc1cnc(nc1)c1cc(ccc1)C)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C22H21N5S/c1-16-4-2-5-18(10-16)21-25-12-17(13-26-21)11-24-9-7-20-15-28-22(27-20)19-6-3-8-23-14-19/h2-6,8,10,12-15,24H,7,9,11H2,1H3
• InChIKey: DZBNEVXRVZMRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl})amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl})amine
• 别名: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8989916
• LogD (pH = 7.4): 2.5610187
• Log P: 3.8993773
• 摩尔折射率: 133.3655 cm^3
• 极化性: 44.31829 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.39
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 7