N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 784491
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: c12=NCCn1c(cs2)CNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1csc2=NCCn12
• InChI: InChI=1S/C13H15N5OS/c1-14-11-6-9(2-3-15-11)12(19)17-7-10-8-20-13-16-4-5-18(10)13/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)(H,17,19)
• InChIKey: BJHAOYQYLXWBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-(methylamino)pyridine-4-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.324565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6864616
• LogD (pH = 7.4): -0.054453485
• Log P: -0.039170004
• 摩尔折射率: 82.696 cm^3
• 极化性: 29.57326 Å^3
• 极化表面积: 69.62 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: 3
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.66
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 4