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

• ChemBase编号: 517545
• 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)NC[C@@H]1OCCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC[C@H]1CCCO1)CC
• InChI: InChI=1S/C17H25N5O2/c1-3-21(4-2)11-13-8-18-16-15(10-20-22(16)12-13)17(23)19-9-14-6-5-7-24-14/h8,10,12,14H,3-7,9,11H2,1-2H3,(H,19,23)/t14-/m1/s1
• InChIKey: JMWMIWZOFHEOFP-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.756155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0238502
• LogD (pH = 7.4): -0.26344576
• Log P: 0.8008907
• 摩尔折射率: 104.0433 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: 0.93
• LOG S: -2.41
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7