N-(2-hydroxyethyl)-2,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 692280
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(C)nc(c1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C16H20N2O2S/c1-11-8-14(9-12(2)17-11)16(20)18(6-7-19)10-15-5-4-13(3)21-15/h4-5,8-9,19H,6-7,10H2,1-3H3
• InChIKey: INKNQZOPMUACAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyridine-4-carboxamide
• 别名: N-(2-hydroxyethyl)-2,6-dimethyl-N-[(5-methyl-2-thienyl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 15.572907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8385012
• LogD (pH = 7.4): 1.9084486
• Log P: 1.9094194
• 摩尔折射率: 84.807 cm^3
• 极化性: 31.95674 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.72
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5