N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(1H-pyrazol-5-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 480394
• 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(N(Cc2[nH]ncc2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C17H20N6OS/c1-3-13-11-25-16(21-13)9-19-17(24)12-4-5-15(18-8-12)23(2)10-14-6-7-20-22-14/h4-8,11H,3,9-10H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: AJHFZIRGPQSMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(1H-pyrazol-5-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(2H-pyrazol-3-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(1H-pyrazol-5-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.956653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6847101
• LogD (pH = 7.4): 1.7682035
• Log P: 1.7693877
• 摩尔折射率: 99.1622 cm^3
• 极化性: 36.333744 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -5.22
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6