5-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 603405
• 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(nc1)C(C)C)C(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-14(2)19-22-12-18(20(27)23-19)21(28)25-8-9-26-17(13-25)11-16(24-26)10-15-6-4-3-5-7-15/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,22,23,27)
• InChIKey: ZULROPWVNHCJNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9521675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8281908
• LogD (pH = 7.4): 1.8179817
• Log P: 1.8286102
• 摩尔折射率: 116.9789 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: 0.79
• LOG S: -2.63
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4