1-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 413631
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: c1(nnn(c1)CC1CN(c2nc(nc(c2)C)N)CCC1)C(=O)O
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C14H19N7O2/c1-9-5-12(17-14(15)16-9)20-4-2-3-10(6-20)7-21-8-11(13(22)23)18-19-21/h5,8,10H,2-4,6-7H2,1H3,(H,22,23)(H2,15,16,17)
• InChIKey: GOZILLXNBKJXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• LogD (pH = 7.4): -1.1171428
• Log P: -1.0348518
• 摩尔折射率: 97.0871 cm^3
• 极化性: 30.797607 Å^3
• 极化表面积: 123.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.0250063
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0315771

Provided by Chembridge

• Log P: 0.49
• LOG S: -1.93
• 极化表面积: 123.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2