N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 698614
• 分子式: C17H14N4OS2
• 平均质量: 354.44926
• 单一同位素质量: 354.06090309
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C17H14N4OS2/c22-16(15-11-20-5-7-24-17(20)19-15)21(10-14-3-6-23-12-14)9-13-2-1-4-18-8-13/h1-8,11-12H,9-10H2
• InChIKey: VKYURQCLWQYUME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(3-pyridinylmethyl)-N-(3-thienylmethyl)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): 2.4165273
• LogD (pH = 7.4): 2.4877996
• Log P: 2.4888093
• 摩尔折射率: 106.1863 cm^3
• 极化性: 35.469616 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.71
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5