2-(2-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 722211
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c12n(nc(c1)C)CCN(c1nc(c3cc(C(=O)O)ccn3)ccn1)C2
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H16N6O2/c1-11-8-13-10-22(6-7-23(13)21-11)17-19-5-3-14(20-17)15-9-12(16(24)25)2-4-18-15/h2-5,8-9H,6-7,10H2,1H3,(H,24,25)
• InChIKey: DZTHLODSRSZCME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-[2-(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.690433
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.18096513
• LogD (pH = 7.4): -1.619704
• Log P: 1.2735327
• 摩尔折射率: 102.6044 cm^3
• 极化性: 34.953083 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.04
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3