N-ethyl-5-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}pyrimidin-2-amine

• ChemBase编号: 461334
• 分子式: C16H19N5S2
• 平均质量: 345.48556
• 单一同位素质量: 345.10818763
• SMILES: n1c(scc1CN(Cc1cnc(nc1)NCC)C)c1sccc1
• Canonical SMILES: CCNc1ncc(cn1)CN(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H19N5S2/c1-3-17-16-18-7-12(8-19-16)9-21(2)10-13-11-23-15(20-13)14-5-4-6-22-14/h4-8,11H,3,9-10H2,1-2H3,(H,17,18,19)
• InChIKey: PJYRSTONYHYWLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9601525
• LogD (pH = 7.4): 2.7375646
• Log P: 2.7661605
• 摩尔折射率: 107.4437 cm^3
• 极化性: 36.72918 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.27
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7