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

• ChemBase编号: 469769
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c12c(C(=O)NC3C(=O)N(CC3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCN(C1=O)C)CC
• InChI: InChI=1S/C17H24N6O2/c1-4-22(5-2)10-12-8-18-15-13(9-19-23(15)11-12)16(24)20-14-6-7-21(3)17(14)25/h8-9,11,14H,4-7,10H2,1-3H3,(H,20,24)
• InChIKey: WZGRGGJZGNCTFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.835649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2236438
• LogD (pH = 7.4): -1.4632373
• Log P: -0.39891443
• 摩尔折射率: 106.1305 cm^3
• 极化性: 35.68326 Å^3
• 极化表面积: 82.84 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.17
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 6