1-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 356043
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H21N5O3/c1-14-11-24(20(28)21-19(14)27)13-18(26)23-7-8-25-17(12-23)10-16(22-25)9-15-5-3-2-4-6-15/h2-6,10-11H,7-9,12-13H2,1H3,(H,21,27,28)
• InChIKey: QZROGFUURFLIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-2-oxoethyl]-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7485519
• LogD (pH = 7.4): 0.74777055
• Log P: 0.7488477
• 摩尔折射率: 113.6612 cm^3
• 极化性: 38.866528 Å^3
• 极化表面积: 87.54 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: 0.79
• LOG S: -2.64
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4