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

• ChemBase编号: 511683
• 分子式: C23H23N5OS
• 平均质量: 417.52662
• 单一同位素质量: 417.16233138
• SMILES: c1(c(C(=O)NCCn2cncc2)ccc(n1)c1cscc1)N(Cc1ccccc1)C
• Canonical SMILES: CN(c1nc(ccc1C(=O)NCCn1ccnc1)c1ccsc1)Cc1ccccc1
• InChI: InChI=1S/C23H23N5OS/c1-27(15-18-5-3-2-4-6-18)22-20(7-8-21(26-22)19-9-14-30-16-19)23(29)25-11-13-28-12-10-24-17-28/h2-10,12,14,16-17H,11,13,15H2,1H3,(H,25,29)
• InChIKey: VDQOQBUKDSGJAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.258787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.419467
• LogD (pH = 7.4): 3.9095836
• Log P: 3.9773088
• 摩尔折射率: 121.0414 cm^3
• 极化性: 46.379837 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 4.72
• LOG S: -6.82
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8