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

• ChemBase编号: 366167
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(c(C(=O)NCc2cc(c(cc2)OC)OC)ccc(n1)c1cscc1)N1CCN(CC1)C
• Canonical SMILES: COc1cc(CNC(=O)c2ccc(nc2N2CCN(CC2)C)c2cscc2)ccc1OC
• InChI: InChI=1S/C24H28N4O3S/c1-27-9-11-28(12-10-27)23-19(5-6-20(26-23)18-8-13-32-16-18)24(29)25-15-17-4-7-21(30-2)22(14-17)31-3/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,25,29)
• InChIKey: UOSLDLGHWDBXDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.253413
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6511424
• LogD (pH = 7.4): 3.2721794
• Log P: 3.602159
• 摩尔折射率: 128.0774 cm^3
• 极化性: 49.48419 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.39
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5