6-[(diethylamino)methyl]-N-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 646118
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(C(=O)Nc3ccc(cc3)OC)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc(cc1)OC)CC
• InChI: InChI=1S/C19H23N5O2/c1-4-23(5-2)12-14-10-20-18-17(11-21-24(18)13-14)19(25)22-15-6-8-16(26-3)9-7-15/h6-11,13H,4-5,12H2,1-3H3,(H,22,25)
• InChIKey: SXSCRXIOBMHJDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.656894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5823724
• LogD (pH = 7.4): 1.1780373
• Log P: 2.242199
• 摩尔折射率: 113.8102 cm^3
• 极化性: 38.25594 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.39
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7