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

• ChemBase编号: 638259
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(C(=O)Nc3c(OC)cccc3C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1c(C)cccc1OC)CC
• InChI: InChI=1S/C20H25N5O2/c1-5-24(6-2)12-15-10-21-19-16(11-22-25(19)13-15)20(26)23-18-14(3)8-7-9-17(18)27-4/h7-11,13H,5-6,12H2,1-4H3,(H,23,26)
• InChIKey: PFKTXKYWNDBCRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.414441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06894461
• LogD (pH = 7.4): 1.6914494
• Log P: 2.7556202
• 摩尔折射率: 118.8514 cm^3
• 极化性: 40.02237 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: 1.13
• LOG S: -2.84
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7