4-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 677796
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(c(CN2CCC(c3nc(ncc3)N)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C14H18N6O2/c15-14-16-4-1-11(18-14)9-2-5-20(6-3-9)8-10-7-17-19-12(10)13(21)22/h1,4,7,9H,2-3,5-6,8H2,(H,17,19)(H,21,22)(H2,15,16,18)
• InChIKey: LBHNLAMTBOPGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7636616
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.1476912
• LogD (pH = 7.4): -2.1955097
• Log P: -2.14376
• 摩尔折射率: 82.8707 cm^3
• 极化性: 30.246529 Å^3
• 极化表面积: 121.02 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: 6
• 质子供体: 3
• Log P: -1.03
• LOG S: -1.83
• 极化表面积: 121.02 Å^2
• 可自由旋转的化学键: 4