N-[2-(dimethylamino)ethyl]-2-hydroxy-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 619110
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: C(=O)(c1c(nccc1)O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccnc1O)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H21N3O2S/c1-12-6-7-13(22-12)11-19(10-9-18(2)3)16(21)14-5-4-8-17-15(14)20/h4-8H,9-11H2,1-3H3,(H,17,20)
• InChIKey: AUGQUVWDJOCUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-hydroxy-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-hydroxy-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-hydroxy-N-[(5-methyl-2-thienyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 10.0244465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4432616
• LogD (pH = 7.4): 2.1979516
• Log P: 3.1467767
• 摩尔折射率: 89.6452 cm^3
• 极化性: 33.62673 Å^3
• 极化表面积: 56.67 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: 2.72
• LOG S: -3.85
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6