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

• ChemBase编号: 607983
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c12c(C(=O)Nc3c(nc(cc3)OC)OC)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc(nc1OC)OC)CC
• InChI: InChI=1S/C19H24N6O3/c1-5-24(6-2)11-13-9-20-17-14(10-21-25(17)12-13)18(26)22-15-7-8-16(27-3)23-19(15)28-4/h7-10,12H,5-6,11H2,1-4H3,(H,22,26)
• InChIKey: SZAXJCYMWQHIOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.74507
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.76877934
• LogD (pH = 7.4): 0.99148464
• Log P: 2.0557702
• 摩尔折射率: 118.7435 cm^3
• 极化性: 39.91499 Å^3
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.77
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 8