(2S,4R)-N,N-diethyl-1-methyl-4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-amido}pyrrolidine-2-carboxamide

• ChemBase编号: 357924
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n12c(=O)c(C(=O)N[C@@H]3C[C@H](N(C3)C)C(=O)N(CC)CC)c[nH]c1cc(n2)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1c[nH]c2n(c1=O)nc(c2)C)CC
• InChI: InChI=1S/C18H26N6O3/c1-5-23(6-2)18(27)14-8-12(10-22(14)4)20-16(25)13-9-19-15-7-11(3)21-24(15)17(13)26/h7,9,12,14,19H,5-6,8,10H2,1-4H3,(H,20,25)/t12-,14+/m1/s1
• InChIKey: FGYOQUPAVZJUPP-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-methyl-4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-amido}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-methyl-4-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-amido}pyrrolidine-2-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.892899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3553214
• LogD (pH = 7.4): -0.9253607
• Log P: -0.74827534
• 摩尔折射率: 101.74 cm^3
• 极化性: 38.17593 Å^3
• 极化表面积: 99.57 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: 2
• Log P: -1.53
• LOG S: -1.93
• 极化表面积: 102.81 Å^2
• 可自由旋转的化学键: 5