N-[5-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)-2-methylphenyl]-2-methylpropanamide

• ChemBase编号: 574194
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCCc2nc[nH]c2)ccc1C
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H23N5O2/c1-11(2)16(23)22-15-8-13(5-4-12(15)3)21-17(24)19-7-6-14-9-18-10-20-14/h4-5,8-11H,6-7H2,1-3H3,(H,18,20)(H,22,23)(H2,19,21,24)
• InChIKey: REHYZIVXWDZZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)-2-methylphenyl]-2-methylpropanamide
• IUPAC传统名: N-[5-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)-2-methylphenyl]-2-methylpropanamide
• 别名: N-{5-[({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)amino]-2-methylphenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.950522
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.231135
• LogD (pH = 7.4): 1.9682028
• Log P: 2.0202284
• 摩尔折射率: 95.3446 cm^3
• 极化性: 34.931892 Å^3
• 极化表面积: 98.91 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: 3
• 质子供体: 4
• Log P: 1.68
• LOG S: -3.04
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6