6-[(diethylamino)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 537172
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(C(=O)Nc3cc4c(OCCO4)cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C20H23N5O3/c1-3-24(4-2)12-14-10-21-19-16(11-22-25(19)13-14)20(26)23-15-5-6-17-18(9-15)28-8-7-27-17/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3,(H,23,26)
• InChIKey: UXCXTVWQZCHBEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.362826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9115649
• LogD (pH = 7.4): 0.8488237
• Log P: 1.9130026
• 摩尔折射率: 118.3044 cm^3
• 极化性: 40.06125 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.6
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6