2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 571573
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1(C2CN(c3nc(c4cc(C(=O)O)ccn4)ccn3)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H18N6O2/c1-11-7-12(2)24(22-11)14-9-23(10-14)18-20-6-4-15(21-18)16-8-13(17(25)26)3-5-19-16/h3-8,14H,9-10H2,1-2H3,(H,25,26)
• InChIKey: KIFRGXVHFHUGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.803475
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2337518
• LogD (pH = 7.4): -1.2031072
• Log P: 1.4909585
• 摩尔折射率: 107.0232 cm^3
• 极化性: 36.71648 Å^3
• 极化表面积: 97.03 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: 1
• Log P: 2.21
• LOG S: -3.64
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4