N-methyl-N-(quinolin-5-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 773999
• 分子式: C17H14N4OS
• 平均质量: 322.38426
• 单一同位素质量: 322.08883209
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C17H14N4OS/c1-20(16(22)15-11-21-8-9-23-17(21)19-15)10-12-4-2-6-14-13(12)5-3-7-18-14/h2-9,11H,10H2,1H3
• InChIKey: WBJIGDCBESRTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-5-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-(quinolin-5-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-(5-quinolinylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3411062
• LogD (pH = 7.4): 2.358988
• Log P: 2.3592212
• 摩尔折射率: 100.5461 cm^3
• 极化性: 34.695473 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.84
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3