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

• ChemBase编号: 405990
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N(Cc2sccc2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(Cc1cccs1)C
• InChI: InChI=1S/C18H20N4OS2/c1-3-14-12-25-17(21-14)10-20-18(23)13-6-7-16(19-9-13)22(2)11-15-5-4-8-24-15/h4-9,12H,3,10-11H2,1-2H3,(H,20,23)
• InChIKey: TVIIWGTYLXRZSK-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(thiophen-2-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(thiophen-2-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(2-thienylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.303814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3726265
• LogD (pH = 7.4): 3.4568884
• Log P: 3.458084
• 摩尔折射率: 102.4872 cm^3
• 极化性: 38.169212 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.96
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6