N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 865923
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n(cnc1)CC)CNC(=O)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: CCn1cncc1CNC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-3-25-14-22-12-17(25)13-24-20(26)18-7-4-8-19(15(18)2)23-11-16-6-5-9-21-10-16/h4-10,12,14,23H,3,11,13H2,1-2H3,(H,24,26)
• InChIKey: FAJLNCCUAZNGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.420393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.096659
• LogD (pH = 7.4): 1.6132032
• Log P: 1.6470506
• 摩尔折射率: 104.814 cm^3
• 极化性: 38.446907 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.16
• LOG S: -1.44
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7