2-methyl-3-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 636811
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1c(c(C(=O)N)ccc1)C)C(C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C(C)C)Nc1cccc(c1C)C(=O)N
• InChI: InChI=1S/C17H23N5O2/c1-10(2)14(16-19-8-9-22(16)4)21-17(24)20-13-7-5-6-12(11(13)3)15(18)23/h5-10,14H,1-4H3,(H2,18,23)(H2,20,21,24)
• InChIKey: CQQLPAANVHLDRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methyl-3-({[2-methyl-1-(1-methylimidazol-2-yl)propyl]carbamoyl}amino)benzamide
• 别名: 2-methyl-3-[({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.34049
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3179902
• LogD (pH = 7.4): 1.8094044
• Log P: 1.8242534
• 摩尔折射率: 93.8946 cm^3
• 极化性: 34.650993 Å^3
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.46
• LOG S: -2.85
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 5