N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 331337
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCc2cn(nc2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCc1cnn(c1)C
• InChI: InChI=1S/C17H20N6OS/c1-3-14-11-25-16(22-14)9-20-17(24)13-4-5-15(19-8-13)18-6-12-7-21-23(2)10-12/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,18,19)(H,20,24)
• InChIKey: ACJWUWOBNFXYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(1-methylpyrazol-4-yl)methyl]amino}pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.325684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2184055
• LogD (pH = 7.4): 1.336053
• Log P: 1.3377969
• 摩尔折射率: 110.2659 cm^3
• 极化性: 36.255505 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -5.65
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6