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

• ChemBase编号: 788062
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1cc(ccc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cccc(c1)C)CC
• InChI: InChI=1S/C20H25N5O/c1-4-24(5-2)13-17-11-21-19-18(12-23-25(19)14-17)20(26)22-10-16-8-6-7-15(3)9-16/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,22,26)
• InChIKey: RYOSVMJNMHWWLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.73
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.20453796
• LogD (pH = 7.4): 1.5558674
• Log P: 2.620196
• 摩尔折射率: 115.4424 cm^3
• 极化性: 39.15634 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.766331
• 质子受体: 4