2-(5-{1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 818913
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nc(nc(c1)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1)C)n1nccc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C18H21N7O2/c1-12-20-16(11-17(21-12)25-6-2-5-19-25)24-7-3-13(4-8-24)15-9-14(22-23-15)10-18(26)27/h2,5-6,9,11,13H,3-4,7-8,10H2,1H3,(H,22,23)(H,26,27)
• InChIKey: LFWGEIXKPPCCME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: (5-{1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• 别名: (5-{1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.9362495
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.005339205
• LogD (pH = 7.4): -0.64526606
• Log P: 0.010770178
• 摩尔折射率: 102.1271 cm^3
• 极化性: 36.90404 Å^3
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.65
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 5