3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 535740
• 分子式: C16H20ClN3OS
• 平均质量: 337.8675
• 单一同位素质量: 337.10156096
• SMILES: C(=O)(c1c(Cl)cncc1)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccncc1Cl)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H20ClN3OS/c1-12-4-5-13(22-12)11-20(9-8-19(2)3)16(21)14-6-7-18-10-15(14)17/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: SAMKESAGDNGZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]pyridine-4-carboxamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1055304
• LogD (pH = 7.4): 1.861075
• Log P: 2.9594703
• 摩尔折射率: 92.1556 cm^3
• 极化性: 34.92121 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: 3.1
• LOG S: -4.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6