N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(pyridin-3-yl)propanamide

• ChemBase编号: 754010
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCCSc1nccn1C
• InChI: InChI=1S/C14H18N4OS/c1-18-9-7-17-14(18)20-10-8-16-13(19)5-4-12-3-2-6-15-11-12/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,16,19)
• InChIKey: QPEZHJBXVXUKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3-(pyridin-3-yl)propanamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.25007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94478
• LogD (pH = 7.4): 1.2101238
• Log P: 1.2143325
• 摩尔折射率: 80.9045 cm^3
• 极化性: 31.082668 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -0.66
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7