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

• ChemBase编号: 566279
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C14H18N4O2S/c1-2-11-9-21-13(18-11)8-17-14(20)10-3-4-12(16-7-10)15-5-6-19/h3-4,7,9,19H,2,5-6,8H2,1H3,(H,15,16)(H,17,20)
• InChIKey: PZPIFCHMAFENLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.306451
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.36985147
• LogD (pH = 7.4): 0.49351364
• Log P: 0.49536175
• 摩尔折射率: 83.0422 cm^3
• 极化性: 30.576946 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 2.02
• LOG S: -3.16
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 7