N-methyl-2-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]pyridine-4-carboxamide

• ChemBase编号: 840702
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: n1c(scc1CN(c1cc(C(=O)NC)ccn1)C)c1sccc1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H16N4OS2/c1-17-15(21)11-5-6-18-14(8-11)20(2)9-12-10-23-16(19-12)13-4-3-7-22-13/h3-8,10H,9H2,1-2H3,(H,17,21)
• InChIKey: PHYIPZIBGGWGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]pyridine-4-carboxamide
• 别名: N-methyl-2-(methyl{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.2175455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7402909
• LogD (pH = 7.4): 2.798252
• Log P: 2.7990472
• 摩尔折射率: 103.9086 cm^3
• 极化性: 35.26675 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.9
• LOG S: -4.19
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5