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

• ChemBase编号: 589028
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NC2CCOC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC1COCC1
• InChI: InChI=1S/C16H20N4O2S/c1-2-12-10-23-15(20-12)8-18-16(21)11-3-4-14(17-7-11)19-13-5-6-22-9-13/h3-4,7,10,13H,2,5-6,8-9H2,1H3,(H,17,19)(H,18,21)
• InChIKey: XYNYTFVQZVJKHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.323837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9695752
• LogD (pH = 7.4): 1.0849842
• Log P: 1.0866902
• 摩尔折射率: 90.36 cm^3
• 极化性: 33.593708 Å^3
• 极化表面积: 76.14 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: 1.81
• LOG S: -4.47
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5