5-{2-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 352334
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)Cc1c(=O)[nH]c(nc1)C)CC2
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N7O2/c1-12-21-10-13(20(29)22-12)8-18(28)26-6-7-27-14(11-26)9-17(25-27)19-23-15-4-2-3-5-16(15)24-19/h2-5,9-10H,6-8,11H2,1H3,(H,23,24)(H,21,22,29)
• InChIKey: OVIFSSMMDKGKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[2-(1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoethyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.191992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23527296
• LogD (pH = 7.4): 0.24255751
• Log P: 0.24889107
• 摩尔折射率: 126.6534 cm^3
• 极化性: 41.588863 Å^3
• 极化表面积: 108.27 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: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.16
• 极化表面积: 112.56 Å^2
• 可自由旋转的化学键: 3