1-(2-amino-9H-purin-6-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 649967
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2c3c(nc(n2)N)[nH]cn3)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1nc(N)nc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C15H18N8O2/c1-9-6-19-23(7-9)15(13(24)25)2-4-22(5-3-15)12-10-11(18-8-17-10)20-14(16)21-12/h6-8H,2-5H2,1H3,(H,24,25)(H3,16,17,18,20,21)
• InChIKey: YIDSCEABEUFPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-9H-purin-6-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-amino-9H-purin-6-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2-amino-9H-purin-6-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5851722
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.235654
• LogD (pH = 7.4): -2.6501477
• Log P: 0.4909457
• 摩尔折射率: 102.5639 cm^3
• 极化性: 33.561085 Å^3
• 极化表面积: 138.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.24
• 极化表面积: 138.84 Å^2
• 可自由旋转的化学键: 3