N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 852025
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(c1nc2c([nH]1)cccc2)CCSC
• Canonical SMILES: CSCCC(c1nc2c([nH]1)cccc2)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H22N4O2S/c1-11-10-12(2)20-18(24)16(11)19(25)23-15(8-9-26-3)17-21-13-6-4-5-7-14(13)22-17/h4-7,10,15H,8-9H2,1-3H3,(H,20,24)(H,21,22)(H,23,25)
• InChIKey: AIUGZABYVICNSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.872936
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6622996
• LogD (pH = 7.4): 1.7686751
• Log P: 1.7703629
• 摩尔折射率: 105.3723 cm^3
• 极化性: 41.006 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.78
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6