3-{5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 701253
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(c1nc(c3c(nc(cc3)C)C)ccn1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C20H22N6O2/c1-13-3-5-17(14(2)22-13)18-7-8-21-20(23-18)25-9-10-26-16(12-25)11-15(24-26)4-6-19(27)28/h3,5,7-8,11H,4,6,9-10,12H2,1-2H3,(H,27,28)
• InChIKey: RABDTKRRRIHNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[4-(2,6-dimethyl-3-pyridinyl)-2-pyrimidinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.927632
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.25920132
• LogD (pH = 7.4): -1.4177691
• Log P: -0.1680824
• 摩尔折射率: 115.7965 cm^3
• 极化性: 40.411 Å^3
• 极化表面积: 97.03 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: 1
• Log P: 1.76
• LOG S: -3.07
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5