N-methyl-2-[4-({[1-(5-methylpyridin-2-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 665429
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(NC(c1ncc(cc1)C)CC)Nc1ccc(CC(=O)NC)cc1
• Canonical SMILES: CCC(c1ccc(cn1)C)NC(=O)Nc1ccc(cc1)CC(=O)NC
• InChI: InChI=1S/C19H24N4O2/c1-4-16(17-10-5-13(2)12-21-17)23-19(25)22-15-8-6-14(7-9-15)11-18(24)20-3/h5-10,12,16H,4,11H2,1-3H3,(H,20,24)(H2,22,23,25)
• InChIKey: HKGRXLJWEITWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-({[1-(5-methylpyridin-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-methyl-2-[4-({[1-(5-methylpyridin-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-methyl-2-{4-[({[1-(5-methylpyridin-2-yl)propyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.502971
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3033407
• LogD (pH = 7.4): 2.347947
• Log P: 2.3485491
• 摩尔折射率: 98.5135 cm^3
• 极化性: 37.21299 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 1.05
• LOG S: -1.28
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6