(3S)-1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 553451
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C[C@H](CC1)O
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CC[C@@H](C1)O)CC
• InChI: InChI=1S/C16H23N5O2/c1-3-19(4-2)9-12-7-17-15-14(8-18-21(15)10-12)16(23)20-6-5-13(22)11-20/h7-8,10,13,22H,3-6,9,11H2,1-2H3/t13-/m0/s1
• InChIKey: AGBQOFPZRZFYTD-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.826877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9605267
• LogD (pH = 7.4): -1.2000996
• Log P: -0.13592242
• 摩尔折射率: 99.5442 cm^3
• 极化性: 33.241146 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.54
• LOG S: -0.66
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5