6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 637956
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H24N4O2S/c1-4-15-11-25-17(21-15)8-20-18(23)14-5-6-16(19-7-14)22-9-12(2)24-13(3)10-22/h5-7,11-13H,4,8-10H2,1-3H3,(H,20,23)/t12-,13+
• InChIKey: VWFIARUSONOXPC-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.298033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3550947
• LogD (pH = 7.4): 2.4342632
• Log P: 2.435379
• 摩尔折射率: 98.8968 cm^3
• 极化性: 37.25929 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.86
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4