5-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 837624
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H27N5O3/c1-14-8-16-19-15(9-17(24)23(16)20-14)10-22-6-7-26-13-18(25,12-22)11-21-4-2-3-5-21/h8-9,19,25H,2-7,10-13H2,1H3
• InChIKey: OHFVCPLFBRTORN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.701559
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.096803
• LogD (pH = 7.4): -2.69261
• Log P: -0.6633547
• 摩尔折射率: 100.9947 cm^3
• 极化性: 37.838303 Å^3
• 极化表面积: 82.86 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: 6
• 质子供体: 2
• Log P: 1.33
• LOG S: -0.32
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 4