1-{[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 420668
• 分子式: C14H16N8O2
• 平均质量: 328.32924
• 单一同位素质量: 328.13962179
• SMILES: n1c(N2CC(Cn3nnc(c3)C(=O)O)CCC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C14H16N8O2/c15-4-10-5-17-14(18-12(10)16)21-3-1-2-9(6-21)7-22-8-11(13(23)24)19-20-22/h5,8-9H,1-3,6-7H2,(H,23,24)(H2,16,17,18)
• InChIKey: IVPRDGPBQLHTMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8768055
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.5640569
• LogD (pH = 7.4): -2.6083825
• Log P: 0.06962316
• 摩尔折射率: 98.2172 cm^3
• 极化性: 30.913994 Å^3
• 极化表面积: 146.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.58
• 极化表面积: 146.84 Å^2
• 可自由旋转的化学键: 4