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

• ChemBase编号: 663592
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C21H23N5O2/c1-14-19(21(28)23-15(2)22-14)12-20(27)25-8-9-26-18(13-25)11-17(24-26)10-16-6-4-3-5-7-16/h3-7,11H,8-10,12-13H2,1-2H3,(H,22,23,28)
• InChIKey: LNHSGNNWXAHGSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7194306
• LogD (pH = 7.4): 0.71397895
• Log P: 0.719795
• 摩尔折射率: 118.1458 cm^3
• 极化性: 40.196686 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.18
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4