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

• ChemBase编号: 788590
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12c(C(=O)NC3CCNC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CNCC1)CC
• InChI: InChI=1S/C16H24N6O/c1-3-21(4-2)10-12-7-18-15-14(9-19-22(15)11-12)16(23)20-13-5-6-17-8-13/h7,9,11,13,17H,3-6,8,10H2,1-2H3,(H,20,23)
• InChIKey: NDDFXKWVYIATCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.88134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.0914774
• LogD (pH = 7.4): -3.90967
• Log P: -0.033899892
• 摩尔折射率: 101.0796 cm^3
• 极化性: 34.129658 Å^3
• 极化表面积: 74.56 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: 2
• Log P: 0.74
• LOG S: -2.14
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6