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

• ChemBase编号: 385145
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12c(C(=O)NC3CCOC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1COCC1)CC
• InChI: InChI=1S/C16H23N5O2/c1-3-20(4-2)9-12-7-17-15-14(8-18-21(15)10-12)16(22)19-13-5-6-23-11-13/h7-8,10,13H,3-6,9,11H2,1-2H3,(H,19,22)
• InChIKey: AGFAZRLKLJLRKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.864904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5412066
• LogD (pH = 7.4): -0.78080094
• Log P: 0.283528
• 摩尔折射率: 99.3987 cm^3
• 极化性: 33.311966 Å^3
• 极化表面积: 71.76 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: 0.69
• LOG S: -2.1
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6