{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 412650
• 分子式: C20H19N5S
• 平均质量: 361.46336
• 单一同位素质量: 361.13611663
• SMILES: c1(c(cn[nH]1)CNCc1cnc(nc1)c1cc(ccc1)C)c1sccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C20H19N5S/c1-14-4-2-5-16(8-14)20-22-10-15(11-23-20)9-21-12-17-13-24-25-19(17)18-6-3-7-26-18/h2-8,10-11,13,21H,9,12H2,1H3,(H,24,25)
• InChIKey: YLVDXHUFJBGXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl})amine
• 别名: 1-[2-(3-methylphenyl)pyrimidin-5-yl]-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 9.583494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0765957
• LogD (pH = 7.4): 2.828883
• Log P: 3.4728565
• 摩尔折射率: 116.6262 cm^3
• 极化性: 41.82513 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.62
• LOG S: -3.07
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6