N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(1,4-dimethylpiperazin-2-yl)acetamide

• ChemBase编号: 679951
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)CC2N(CCN(C2)C)C)cccn1
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NCc1cccnc1N(Cc1ccccc1)C)C
• InChI: InChI=1S/C22H31N5O/c1-25-12-13-26(2)20(17-25)14-21(28)24-15-19-10-7-11-23-22(19)27(3)16-18-8-5-4-6-9-18/h4-11,20H,12-17H2,1-3H3,(H,24,28)
• InChIKey: QETGNQVWEGYGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(1,4-dimethylpiperazin-2-yl)acetamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(1,4-dimethylpiperazin-2-yl)acetamide
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-2-(1,4-dimethyl-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.682256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4715109
• LogD (pH = 7.4): 0.8955616
• Log P: 2.1625607
• 摩尔折射率: 115.0217 cm^3
• 极化性: 43.9578 Å^3
• 极化表面积: 51.71 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: 1
• Log P: 1.53
• LOG S: -1.71
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7