methyl({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 412809
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c12n(c(c(n1)C)CN(Cc1cc(no1)c1cnccc1)C)ccs2
• Canonical SMILES: CN(Cc1c(C)nc2n1ccs2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C17H17N5OS/c1-12-16(22-6-7-24-17(22)19-12)11-21(2)10-14-8-15(20-23-14)13-4-3-5-18-9-13/h3-9H,10-11H2,1-2H3
• InChIKey: XUWSPBRLQHOSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0071405144
• LogD (pH = 7.4): 1.4361136
• Log P: 1.6104417
• 摩尔折射率: 105.0635 cm^3
• 极化性: 36.41365 Å^3
• 极化表面积: 59.46 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: 2.54
• LOG S: -2.84
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5