N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methylthiophen-2-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 665574
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)c1nc(ccc1)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(n1)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H23N3OS/c1-13-6-5-7-16(18-13)17(21)20(11-10-19(3)4)12-15-9-8-14(2)22-15/h5-9H,10-12H2,1-4H3
• InChIKey: OIBUJIOCBNEHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methylthiophen-2-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methylthiophen-2-yl)methyl]pyridine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methyl-2-thienyl)methyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.018731007
• LogD (pH = 7.4): 1.7742856
• Log P: 2.872646
• 摩尔折射率: 91.5703 cm^3
• 极化性: 34.770992 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.95
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6