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

• ChemBase编号: 664486
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NC2CCN(CC2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC1CCN(CC1)C
• InChI: InChI=1S/C18H25N5OS/c1-3-14-12-25-17(22-14)11-20-18(24)13-4-5-16(19-10-13)21-15-6-8-23(2)9-7-15/h4-5,10,12,15H,3,6-9,11H2,1-2H3,(H,19,21)(H,20,24)
• InChIKey: SYQBWURQOCKIES-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-methylpiperidin-4-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(1-methylpiperidin-4-yl)amino]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(1-methyl-4-piperidinyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.328223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8158306
• LogD (pH = 7.4): -0.016962867
• Log P: 1.2122699
• 摩尔折射率: 102.201 cm^3
• 极化性: 38.073162 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -4.43
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5