1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 606547
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2cnc(nc2)NC(C)C)CC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)(C(=O)O)n1cccn1)C
• InChI: InChI=1S/C17H24N6O2/c1-13(2)21-16-18-10-14(11-19-16)12-22-8-4-17(5-9-22,15(24)25)23-7-3-6-20-23/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3,(H,24,25)(H,18,19,21)
• InChIKey: QFGHXKHHIJZINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8870823
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8705249
• LogD (pH = 7.4): -1.9510075
• Log P: -1.8716605
• 摩尔折射率: 107.121 cm^3
• 极化性: 35.83195 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -4.45
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6