N-[2-(diethylamino)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase编号: 381878
• 分子式: C22H33N5OS
• 平均质量: 415.59532
• 单一同位素质量: 415.2405817
• SMILES: c1(c(C(=O)N(CCN(CC)CC)C)ccc(n1)c1cscc1)N1CCN(CC1)C
• Canonical SMILES: CCN(CCN(C(=O)c1ccc(nc1N1CCN(CC1)C)c1cscc1)C)CC
• InChI: InChI=1S/C22H33N5OS/c1-5-26(6-2)13-12-25(4)22(28)19-7-8-20(18-9-16-29-17-18)23-21(19)27-14-10-24(3)11-15-27/h7-9,16-17H,5-6,10-15H2,1-4H3
• InChIKey: XJJJYNADIWQPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-methyl-2-(4-methyl-1-piperazinyl)-6-(3-thienyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.008399
• LogD (pH = 7.4): 1.1993906
• Log P: 3.148965
• 摩尔折射率: 122.9514 cm^3
• 极化性: 47.439487 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.82
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 5