N-[2-methyl-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 413640
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(NC(=O)CC)cc(NC(=O)NCCCN2CCN(CC2)C)ccc1C
• Canonical SMILES: CCC(=O)Nc1cc(ccc1C)NC(=O)NCCCN1CCN(CC1)C
• InChI: InChI=1S/C19H31N5O2/c1-4-18(25)22-17-14-16(7-6-15(17)2)21-19(26)20-8-5-9-24-12-10-23(3)11-13-24/h6-7,14H,4-5,8-13H2,1-3H3,(H,22,25)(H2,20,21,26)
• InChIKey: ZFMYQBVQWVBGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-[2-methyl-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-{2-methyl-5-[({[3-(4-methylpiperazin-1-yl)propyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.533919
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3879904
• LogD (pH = 7.4): 0.36633152
• Log P: 1.4784782
• 摩尔折射率: 107.9601 cm^3
• 极化性: 40.04405 Å^3
• 极化表面积: 76.71 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: 4
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.87
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 7