3-[3-({[cyclopropyl(3-methylpyridin-2-yl)methyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 471342
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(NC(c1ncccc1C)C1CC1)Nc1cc(CCC(=O)N(C)C)ccc1
• Canonical SMILES: O=C(NC(c1ncccc1C)C1CC1)Nc1cccc(c1)CCC(=O)N(C)C
• InChI: InChI=1S/C22H28N4O2/c1-15-6-5-13-23-20(15)21(17-10-11-17)25-22(28)24-18-8-4-7-16(14-18)9-12-19(27)26(2)3/h4-8,13-14,17,21H,9-12H2,1-3H3,(H2,24,25,28)
• InChIKey: GZDKRNAULRHAOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[cyclopropyl(3-methylpyridin-2-yl)methyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[3-({[cyclopropyl(3-methylpyridin-2-yl)methyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: 3-{3-[({[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.462245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8717647
• LogD (pH = 7.4): 2.9174235
• Log P: 2.9180408
• 摩尔折射率: 110.6806 cm^3
• 极化性: 42.009926 Å^3
• 极化表面积: 74.33 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: 1.83
• LOG S: -2.24
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7