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

• ChemBase编号: 501238
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N(C2CCOC2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(C1COCC1)C
• InChI: InChI=1S/C17H22N4O2S/c1-3-13-11-24-16(20-13)9-19-17(22)12-4-5-15(18-8-12)21(2)14-6-7-23-10-14/h4-5,8,11,14H,3,6-7,9-10H2,1-2H3,(H,19,22)
• InChIKey: CLRMEHUYCVLAEL-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(oxolan-3-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(oxolan-3-yl)amino]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(tetrahydro-3-furanyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.303347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6369021
• LogD (pH = 7.4): 1.7207665
• Log P: 1.7219559
• 摩尔折射率: 94.5948 cm^3
• 极化性: 35.42568 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.03
• LOG S: -4.63
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5