N-methyl-3-[2-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 337882
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(Nc1c(CCC(=O)NC)cccc1)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15-11-12-23-18(13-15)14-16(2)25(4)21(27)24-19-8-6-5-7-17(19)9-10-20(26)22-3/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,22,26)(H,24,27)
• InChIKey: PCYXKDUODHNVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-methyl-3-[2-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide
• 别名: N-methyl-3-{2-[({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.134763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3818407
• LogD (pH = 7.4): 2.5758958
• Log P: 2.579095
• 摩尔折射率: 108.1115 cm^3
• 极化性: 40.897003 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: 1.34
• LOG S: -1.73
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7