3-[5-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 864636
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n12c(nc(cc1=O)CN1Cc3n(nc(c3)CCC(=O)O)CC1)c(ccc2)O
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C18H19N5O4/c24-15-2-1-5-22-16(25)9-13(19-18(15)22)10-21-6-7-23-14(11-21)8-12(20-23)3-4-17(26)27/h1-2,5,8-9,24H,3-4,6-7,10-11H2,(H,26,27)
• InChIKey: UMOAUDPRAGGIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-{5-[(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8032086
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8108997
• LogD (pH = 7.4): -3.2378027
• Log P: -1.5465053
• 摩尔折射率: 110.8954 cm^3
• 极化性: 36.443058 Å^3
• 极化表面积: 111.26 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: -0.21
• LOG S: -3.02
• 极化表面积: 112.96 Å^2
• 可自由旋转的化学键: 5