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

• ChemBase编号: 532197
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C(NC)(C)C)cccn1
• Canonical SMILES: CNC(C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)(C)C
• InChI: InChI=1S/C22H31N5O/c1-17-8-5-6-10-19(17)26-12-14-27(15-13-26)20-18(9-7-11-24-20)16-25-21(28)22(2,3)23-4/h5-11,23H,12-16H2,1-4H3,(H,25,28)
• InChIKey: CJYSLKINNAGRED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.161547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.573114
• LogD (pH = 7.4): 1.5309681
• Log P: 3.1643317
• 摩尔折射率: 115.4917 cm^3
• 极化性: 43.490814 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: 1.45
• LOG S: -3.22
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6