6-({2-cyclobutyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 455906
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n12c(cc(n1)C1CCC1)[nH]c(cc2=O)Cc1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)Cc1cc(=O)n2c([nH]1)cc(n2)C1CCC1
• InChI: InChI=1S/C19H18N4O3/c24-18-10-26-16-5-4-11(7-15(16)21-18)6-13-8-19(25)23-17(20-13)9-14(22-23)12-2-1-3-12/h4-5,7-9,12,20H,1-3,6,10H2,(H,21,24)
• InChIKey: ITOLUSBXGKUEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2-cyclobutyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-({2-cyclobutyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-[(2-cyclobutyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 10.948934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1010613
• LogD (pH = 7.4): 2.1009521
• Log P: 2.1010687
• 摩尔折射率: 98.6238 cm^3
• 极化性: 35.73153 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.86
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3