5-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 782717
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N5O3/c1-13-7-19-22-16(9-20(26)25(19)23-13)11-24-6-2-3-15(10-24)21-14-4-5-17-18(8-14)28-12-27-17/h4-5,7-9,15,21-22H,2-3,6,10-12H2,1H3
• InChIKey: AWLVHSVNICHCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.656104
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6114902
• LogD (pH = 7.4): 1.0588298
• Log P: 1.464143
• 摩尔折射率: 107.7689 cm^3
• 极化性: 39.711143 Å^3
• 极化表面积: 80.65 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: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.73
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 4