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

• ChemBase编号: 715259
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(n(ccn1)C)SCCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C17H23N5OS/c1-21-11-7-20-17(21)24-12-8-19-16(23)15(22-9-2-3-10-22)14-5-4-6-18-13-14/h4-7,11,13,15H,2-3,8-10,12H2,1H3,(H,19,23)
• InChIKey: WDDKNBHUDUKYSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.95713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.413527
• LogD (pH = 7.4): 1.0491302
• Log P: 1.1691493
• 摩尔折射率: 96.9095 cm^3
• 极化性: 37.400715 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7