1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 821639
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2cc(ncn2)NCCO)CC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C15H20N6O3/c22-9-5-16-12-10-13(18-11-17-12)20-7-2-15(3-8-20,14(23)24)21-6-1-4-19-21/h1,4,6,10-11,22H,2-3,5,7-9H2,(H,23,24)(H,16,17,18)
• InChIKey: SOSKKDXOHSWUET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2706637
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.1385458
• LogD (pH = 7.4): -2.5996528
• Log P: -2.127713
• 摩尔折射率: 100.8128 cm^3
• 极化性: 32.454838 Å^3
• 极化表面积: 116.4 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: 3
• Log P: 0.66
• LOG S: -1.79
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 6