methyl[1-(1,2-oxazol-3-yl)ethyl]{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 655584
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(c2sccc2)ncc(CN(C(c2nocc2)C)C)cn1
• Canonical SMILES: CC(c1ccon1)N(Cc1cnc(nc1)c1cccs1)C
• InChI: InChI=1S/C15H16N4OS/c1-11(13-5-6-20-18-13)19(2)10-12-8-16-15(17-9-12)14-4-3-7-21-14/h3-9,11H,10H2,1-2H3
• InChIKey: XGYXBTOBIRDTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(1,2-oxazol-3-yl)ethyl]{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[1-(1,2-oxazol-3-yl)ethyl]{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: (1-isoxazol-3-ylethyl)methyl{[2-(2-thienyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.13273
• LogD (pH = 7.4): 2.820327
• Log P: 2.8423283
• 摩尔折射率: 93.5923 cm^3
• 极化性: 31.951035 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.89
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5