2-methyl-2-[(4-methylphenyl)amino]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 561260
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C(Nc2ccc(cc2)C)(C)C)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C(Nc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C22H31N5O/c1-17-7-9-19(10-8-17)25-22(2,3)21(28)24-16-18-6-5-11-23-20(18)27-14-12-26(4)13-15-27/h5-11,25H,12-16H2,1-4H3,(H,24,28)
• InChIKey: CISYTGLOUOREBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[(4-methylphenyl)amino]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 2-methyl-2-[(4-methylphenyl)amino]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 2-methyl-N~2~-(4-methylphenyl)-N~1~-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}alaninamide

理论计算性质

JChem

• Acid pKa: 15.414762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9156826
• LogD (pH = 7.4): 2.6029422
• Log P: 2.912114
• 摩尔折射率: 116.5516 cm^3
• 极化性: 43.49025 Å^3
• 极化表面积: 60.5 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: 2
• Log P: 1.7
• LOG S: -3.43
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6