(5S)-5-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 656119
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12c(cnn1cccn2)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1cnn2c1nccc2)Cc1cccnc1
• InChI: InChI=1S/C18H20N6O/c25-17-5-4-16(22-17)13-23(11-14-3-1-6-19-9-14)12-15-10-21-24-8-2-7-20-18(15)24/h1-3,6-10,16H,4-5,11-13H2,(H,22,25)/t16-/m0/s1
• InChIKey: IGLJRSPJLZBFHK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one
• 别名: (5S)-5-{[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.770024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0878541
• LogD (pH = 7.4): 0.26781982
• Log P: 0.4098029
• 摩尔折射率: 104.7311 cm^3
• 极化性: 35.976192 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.22
• LOG S: -0.62
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6