methyl({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 652058
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c12n(c(c(n1)C)CN(Cc1nc(no1)c1ncccc1)C)ccs2
• Canonical SMILES: CN(Cc1c(C)nc2n1ccs2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H16N6OS/c1-11-13(22-7-8-24-16(22)18-11)9-21(2)10-14-19-15(20-23-14)12-5-3-4-6-17-12/h3-8H,9-10H2,1-2H3
• InChIKey: MKCHLOXHJRIHKV-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-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3346684
• LogD (pH = 7.4): 2.0839944
• Log P: 2.110176
• 摩尔折射率: 113.962 cm^3
• 极化性: 34.90076 Å^3
• 极化表面积: 72.35 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: 6
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.56
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5