N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 364939
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N[C@H]1C[C@@H]2N(C(=O)CN(C2=O)C)C1)C
• Canonical SMILES: Cc1cc2n(n1)c(C)cc(n2)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H20N6O3/c1-9-4-14-19-12(5-10(2)23(14)20-9)16(25)18-11-6-13-17(26)21(3)8-15(24)22(13)7-11/h4-5,11,13H,6-8H2,1-3H3,(H,18,25)/t11-,13-/m0/s1
• InChIKey: FGKMMLGHWDKLQJ-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.258324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3307005
• LogD (pH = 7.4): -1.3305128
• Log P: -1.3305104
• 摩尔折射率: 102.8612 cm^3
• 极化性: 34.568684 Å^3
• 极化表面积: 99.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.69
• 极化表面积: 99.91 Å^2
• 可自由旋转的化学键: 2