methyl (2S)-1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 570745
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC[C@H]1C(=O)OC)CC
• InChI: InChI=1S/C18H25N5O3/c1-4-21(5-2)11-13-9-19-16-14(10-20-23(16)12-13)17(24)22-8-6-7-15(22)18(25)26-3/h9-10,12,15H,4-8,11H2,1-3H3/t15-/m0/s1
• InChIKey: SXLWJDPKIDFOFQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S)-1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9769828
• LogD (pH = 7.4): -0.21655373
• Log P: 0.84760886
• 摩尔折射率: 108.8253 cm^3
• 极化性: 37.087727 Å^3
• 极化表面积: 80.04 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: 0
• Log P: -1.44
• LOG S: -1.9
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7