N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(dimethylamino)-6-(4-methylthiophen-2-yl)pyridine-3-carboxamide

• ChemBase编号: 402520
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: c1(c(C(=O)NC(c2nc3c([nH]2)cccc3)C)ccc(n1)c1scc(c1)C)N(C)C
• Canonical SMILES: Cc1csc(c1)c1ccc(c(n1)N(C)C)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H23N5OS/c1-13-11-19(29-12-13)18-10-9-15(21(26-18)27(3)4)22(28)23-14(2)20-24-16-7-5-6-8-17(16)25-20/h5-12,14H,1-4H3,(H,23,28)(H,24,25)
• InChIKey: VEGAFRMAMUQCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(dimethylamino)-6-(4-methylthiophen-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(dimethylamino)-6-(4-methylthiophen-2-yl)pyridine-3-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(dimethylamino)-6-(4-methyl-2-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 11.4016075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3941584
• LogD (pH = 7.4): 4.507014
• Log P: 4.5086985
• 摩尔折射率: 116.6576 cm^3
• 极化性: 46.06522 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.4
• LOG S: -7.13
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4