(2R)-2-acetamido-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}butanamide

• ChemBase编号: 749159
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)[C@H](NC(=O)C)CC)cccn1
• Canonical SMILES: CC[C@H](C(=O)NCc1cccnc1N1CCN(CC1)C)NC(=O)C
• InChI: InChI=1S/C17H27N5O2/c1-4-15(20-13(2)23)17(24)19-12-14-6-5-7-18-16(14)22-10-8-21(3)9-11-22/h5-7,15H,4,8-12H2,1-3H3,(H,19,24)(H,20,23)/t15-/m1/s1
• InChIKey: YSGYPNPZAMLQJE-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-acetamido-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}butanamide
• IUPAC传统名: (2R)-2-acetamido-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}butanamide
• 别名: (2R)-2-(acetylamino)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 12.730953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.759668
• LogD (pH = 7.4): -0.07334972
• Log P: 0.2358128
• 摩尔折射率: 94.4319 cm^3
• 极化性: 35.88951 Å^3
• 极化表面积: 77.57 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: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.62
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6