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

• ChemBase编号: 842006
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C15H20N4O2S/c1-2-12-10-22-14(19-12)9-18-15(21)11-4-5-13(17-8-11)16-6-3-7-20/h4-5,8,10,20H,2-3,6-7,9H2,1H3,(H,16,17)(H,18,21)
• InChIKey: PDNRGOVFNRCCAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.323253
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.42433
• LogD (pH = 7.4): 0.553379
• Log P: 0.5553215
• 摩尔折射率: 87.9076 cm^3
• 极化性: 32.40789 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.05
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 8