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

• ChemBase编号: 626358
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC1COCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC1COCC1)CC
• InChI: InChI=1S/C17H25N5O2/c1-3-21(4-2)10-14-8-18-16-15(9-20-22(16)11-14)17(23)19-7-13-5-6-24-12-13/h8-9,11,13H,3-7,10,12H2,1-2H3,(H,19,23)
• InChIKey: FPHWPSSPBAHIOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.786661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4236643
• LogD (pH = 7.4): -0.66325986
• Log P: 0.40107656
• 摩尔折射率: 104.3823 cm^3
• 极化性: 35.148075 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: 0.92
• LOG S: -2.4
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7