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

• ChemBase编号: 664158
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(C(=O)Nc3cc(cc(c3)C)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cc(C)cc(c1)C)CC
• InChI: InChI=1S/C20H25N5O/c1-5-24(6-2)12-16-10-21-19-18(11-22-25(19)13-16)20(26)23-17-8-14(3)7-15(4)9-17/h7-11,13H,5-6,12H2,1-4H3,(H,23,26)
• InChIKey: MKJBHUGDTAJNST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.203103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60213894
• LogD (pH = 7.4): 2.3625643
• Log P: 3.426713
• 摩尔折射率: 117.4294 cm^3
• 极化性: 39.266846 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.21
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6