2-(dimethylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-6-(thiophen-2-yl)pyridine-3-carboxamide

• ChemBase编号: 554265
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(c(C(=O)NCCn2cncc2)ccc(n1)c1sccc1)N(C)C
• Canonical SMILES: O=C(c1ccc(nc1N(C)C)c1cccs1)NCCn1cncc1
• InChI: InChI=1S/C17H19N5OS/c1-21(2)16-13(5-6-14(20-16)15-4-3-11-24-15)17(23)19-8-10-22-9-7-18-12-22/h3-7,9,11-12H,8,10H2,1-2H3,(H,19,23)
• InChIKey: DGHLMGXPEOEOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-6-(thiophen-2-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(imidazol-1-yl)ethyl]-6-(thiophen-2-yl)pyridine-3-carboxamide
• 别名: 2-(dimethylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-6-(2-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.153046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7127612
• LogD (pH = 7.4): 2.1820915
• Log P: 2.2495418
• 摩尔折射率: 96.2129 cm^3
• 极化性: 36.79096 Å^3
• 极化表面积: 63.05 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: 3.16
• LOG S: -5.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5