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

• ChemBase编号: 611903
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c12c(C(=O)N[C@H](C(=O)OC)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N[C@H](C(=O)OC)C)CC
• InChI: InChI=1S/C16H23N5O3/c1-5-20(6-2)9-12-7-17-14-13(8-18-21(14)10-12)15(22)19-11(3)16(23)24-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,19,22)/t11-/m0/s1
• InChIKey: RGXBHYZRZZFOML-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanoate
• IUPAC传统名: methyl (2S)-2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanoate
• 别名: methyl N-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)-L-alaninate

理论计算性质

JChem

• Acid pKa: 12.824759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.249786
• LogD (pH = 7.4): -0.4893796
• Log P: 0.57494324
• 摩尔折射率: 101.1362 cm^3
• 极化性: 34.13871 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.68
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8