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

• ChemBase编号: 629683
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: C(=O)(c1ncccc1O)N(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ncccc1O)Cc1sccc1C)C
• InChI: InChI=1S/C16H21N3O2S/c1-12-6-10-22-14(12)11-19(9-8-18(2)3)16(21)15-13(20)5-4-7-17-15/h4-7,10,20H,8-9,11H2,1-3H3
• InChIKey: ZJDBIHWFWWOUOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4708476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38916758
• LogD (pH = 7.4): 1.9625621
• Log P: 2.1194637
• 摩尔折射率: 88.9446 cm^3
• 极化性: 33.625385 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: 2.67
• LOG S: -3.81
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6