(2S)-N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-aminopentanamide

• ChemBase编号: 859951
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)[C@@H](N)CCC)cccn1
• Canonical SMILES: CCC[C@@H](C(=O)NCc1cccnc1N1CCN(CC1)C(=O)C)N
• InChI: InChI=1S/C17H27N5O2/c1-3-5-15(18)17(24)20-12-14-6-4-7-19-16(14)22-10-8-21(9-11-22)13(2)23/h4,6-7,15H,3,5,8-12,18H2,1-2H3,(H,20,24)/t15-/m0/s1
• InChIKey: OJHDFZUKQIXMNC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-aminopentanamide
• IUPAC传统名: (2S)-N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-aminopentanamide
• 别名: N~1~-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-L-norvalinamide

理论计算性质

JChem

• Acid pKa: 15.244517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2748482
• LogD (pH = 7.4): -1.008038
• Log P: 0.08842919
• 摩尔折射率: 93.8603 cm^3
• 极化性: 35.889507 Å^3
• 极化表面积: 91.56 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: -0.76
• LOG S: -2.29
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6