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

• ChemBase编号: 561108
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n1c(cc(o1)CN(Cc1cnc(c2sccc2)nc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H17N5OS/c1-24(12-14-9-21-19(22-10-14)18-5-3-7-26-18)13-16-8-17(23-25-16)15-4-2-6-20-11-15/h2-11H,12-13H2,1H3
• InChIKey: QFVTXLHROFMSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(3-pyridinyl)-5-isoxazolyl]-N-{[2-(2-thienyl)-5-pyrimidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3925434
• LogD (pH = 7.4): 2.719563
• Log P: 2.8446498
• 摩尔折射率: 112.1054 cm^3
• 极化性: 40.169865 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.31
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6