(2S,4R)-4-amino-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 574047
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C17H24N6O2/c1-9(2)19-16(24)14-6-12(18)8-22(14)17(25)13-7-15-20-10(3)5-11(4)23(15)21-13/h5,7,9,12,14H,6,8,18H2,1-4H3,(H,19,24)/t12-,14+/m1/s1
• InChIKey: SXSSINPUGQDADN-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.82303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2406187
• LogD (pH = 7.4): -2.0385303
• Log P: -0.30097905
• 摩尔折射率: 104.2472 cm^3
• 极化性: 35.535816 Å^3
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.85
• LOG S: -1.44
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 3