N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 403599
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(c(NCc2cnccc2)ccc1)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H21N5O/c1-14-17(19(25)22-9-7-16-12-21-13-24-16)5-2-6-18(14)23-11-15-4-3-8-20-10-15/h2-6,8,10,12-13,23H,7,9,11H2,1H3,(H,21,24)(H,22,25)
• InChIKey: YXYLZGDQOVKBSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0999565
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.60165995
• LogD (pH = 7.4): 1.4119853
• Log P: 1.4650501
• 摩尔折射率: 99.4684 cm^3
• 极化性: 36.68819 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 0.51
• LOG S: -0.78
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7