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

• ChemBase编号: 711428
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(NC(=O)c2cc(CN(C(c3ncccc3)C)C)ccc2)n(ccn1)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cccc(c1)C(=O)Nc1nccn1C
• InChI: InChI=1S/C20H23N5O/c1-15(18-9-4-5-10-21-18)25(3)14-16-7-6-8-17(13-16)19(26)23-20-22-11-12-24(20)2/h4-13,15H,14H2,1-3H3,(H,22,23,26)
• InChIKey: HTXNZLZFPBZKIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.337117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.546311
• LogD (pH = 7.4): 2.8363101
• Log P: 2.9530203
• 摩尔折射率: 103.8864 cm^3
• 极化性: 39.09948 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6