(2S)-2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)-3-methylbutanamide

• ChemBase编号: 466767
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c12c(C(=O)N[C@H](C(=O)N)C(C)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N[C@H](C(=O)N)C(C)C)CC
• InChI: InChI=1S/C17H26N6O2/c1-5-22(6-2)9-12-7-19-16-13(8-20-23(16)10-12)17(25)21-14(11(3)4)15(18)24/h7-8,10-11,14H,5-6,9H2,1-4H3,(H2,18,24)(H,21,25)/t14-/m0/s1
• InChIKey: UGVPVIVZHBQUJK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)-3-methylbutanamide
• IUPAC传统名: (2S)-2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)-3-methylbutanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.831053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3151274
• LogD (pH = 7.4): -0.5547209
• Log P: 0.50960183
• 摩尔折射率: 107.1849 cm^3
• 极化性: 36.40238 Å^3
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.95
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 8