6-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 761555
• 分子式: C13H16N4O4
• 平均质量: 292.29054
• 单一同位素质量: 292.11715501
• SMILES: n12c(=O)c(C(=O)N3CC(O)COCC3)c[nH]c1cc(n2)C
• Canonical SMILES: OC1COCCN(C1)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C13H16N4O4/c1-8-4-11-14-5-10(13(20)17(11)15-8)12(19)16-2-3-21-7-9(18)6-16/h4-5,9,14,18H,2-3,6-7H2,1H3
• InChIKey: GAHRTLCOTOZSME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 6-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.881257
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3842479
• LogD (pH = 7.4): -1.3843822
• Log P: -1.3842461
• 摩尔折射率: 74.1453 cm^3
• 极化性: 27.629187 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.61
• LOG S: -0.41
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 1