N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 362426
• 分子式: C16H14N6OS
• 平均质量: 338.38696
• 单一同位素质量: 338.0949801
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H14N6OS/c23-15(20-9-13-10-22-4-5-24-16(22)21-13)12-7-18-14(19-8-12)11-2-1-3-17-6-11/h1-3,6-8,10H,4-5,9H2,(H,20,23)
• InChIKey: UWPUFWTXFKVNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.912484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.002631
• LogD (pH = 7.4): 1.052707
• Log P: 1.053376
• 摩尔折射率: 102.3599 cm^3
• 极化性: 34.957745 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.02
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4