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

• ChemBase编号: 649918
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(C)n2c(n1)cc(n2)C)N)CC
• InChI: InChI=1S/C18H26N6O2/c1-5-22(6-2)18(26)15-9-13(19)10-23(15)17(25)14-8-12(4)24-16(20-14)7-11(3)21-24/h7-8,13,15H,5-6,9-10,19H2,1-4H3/t13-,15+/m1/s1
• InChIKey: JYZMGZQISGOTSP-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.391865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0768929
• LogD (pH = 7.4): -1.87462
• Log P: -0.13707006
• 摩尔折射率: 109.4737 cm^3
• 极化性: 37.36654 Å^3
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.31
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 4