1-(2,6-diaminopyrimidin-4-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase编号: 517562
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(N2CC(C(=O)O)(C/C=C/c3ccccc3)CCC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC(C1)(C/C=C/c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23N5O2/c20-15-12-16(23-18(21)22-15)24-11-5-10-19(13-24,17(25)26)9-4-8-14-6-2-1-3-7-14/h1-4,6-8,12H,5,9-11,13H2,(H,25,26)(H4,20,21,22,23)/b8-4+
• InChIKey: HTOPCHZNPHMLMV-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-diaminopyrimidin-4-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2,6-diaminopyrimidin-4-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• 别名: 1-(2,6-diaminopyrimidin-4-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.138683
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.2002393
• LogD (pH = 7.4): 0.7717521
• Log P: 1.1742926
• 摩尔折射率: 104.8682 cm^3
• 极化性: 37.738815 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.41
• LOG S: -3.44
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 5