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

• ChemBase编号: 451486
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: c12c(c(=O)[nH]c(n1)CN1Cc3n(nc(c3)CCC(=O)O)CC1)cnn2C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H19N7O3/c1-21-15-12(7-17-21)16(26)19-13(18-15)9-22-4-5-23-11(8-22)6-10(20-23)2-3-14(24)25/h6-7H,2-5,8-9H2,1H3,(H,24,25)(H,18,19,26)
• InChIKey: NUANVGMKADLNCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.058876
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6462898
• LogD (pH = 7.4): -4.2219987
• Log P: -1.5275888
• 摩尔折射率: 115.8849 cm^3
• 极化性: 34.223804 Å^3
• 极化表面积: 117.64 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: 7
• 质子供体: 2
• Log P: -1.79
• LOG S: -1.59
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 5