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

• ChemBase编号: 767449
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N(Cc2cnccc2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(Cc1cccnc1)C
• InChI: InChI=1S/C19H21N5OS/c1-3-16-13-26-18(23-16)11-22-19(25)15-6-7-17(21-10-15)24(2)12-14-5-4-8-20-9-14/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)
• InChIKey: JYXJRVKWYMZJGR-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(pyridin-3-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(3-pyridinylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.305276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.168435
• LogD (pH = 7.4): 2.325303
• Log P: 2.3275301
• 摩尔折射率: 103.4404 cm^3
• 极化性: 38.598087 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.43
• LOG S: -5.36
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6