2-(5-{1-[5-(carboxymethyl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 487226
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(c(CC(=O)O)cncn1)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)c1ncncc1CC(=O)O
• InChI: InChI=1S/C16H19N5O4/c22-14(23)5-11-8-17-9-18-16(11)21-3-1-10(2-4-21)13-6-12(19-20-13)7-15(24)25/h6,8-10H,1-5,7H2,(H,19,20)(H,22,23)(H,24,25)
• InChIKey: BDRHPZNNZZSWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[5-(carboxymethyl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: (5-{1-[5-(carboxymethyl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• 别名: (4-{4-[3-(carboxymethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-5-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3965662
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.5149252
• LogD (pH = 7.4): -5.607046
• Log P: -0.83750725
• 摩尔折射率: 90.1351 cm^3
• 极化性: 33.006454 Å^3
• 极化表面积: 132.3 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: 7
• 质子供体: 3
• Log P: -0.62
• LOG S: -2.17
• 极化表面积: 132.3 Å^2
• 可自由旋转的化学键: 6