6-[(diethylamino)methyl]-N-(1,4-dioxan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 446678
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC1OCCOC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC1COCCO1)CC
• InChI: InChI=1S/C17H25N5O3/c1-3-21(4-2)10-13-7-18-16-15(9-20-22(16)11-13)17(23)19-8-14-12-24-5-6-25-14/h7,9,11,14H,3-6,8,10,12H2,1-2H3,(H,19,23)
• InChIKey: CRJRUHUIXZWMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(1,4-dioxan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(1,4-dioxan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(1,4-dioxan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.75492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.648148
• LogD (pH = 7.4): -0.8877438
• Log P: 0.17659277
• 摩尔折射率: 105.5768 cm^3
• 极化性: 35.866425 Å^3
• 极化表面积: 80.99 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.27
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7