2-{[(3aS,6aS)-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-octahydropyrrolo[3,4-b]pyrrol-1-yl]methyl}-1-methyl-1H-imidazole

• ChemBase编号: 774814
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12n(nc(c1)C(=O)N1C[C@H]3N(Cc4n(ccn4)C)CC[C@H]3C1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1C[C@@H]2[C@H](C1)CCN2Cc1nccn1C
• InChI: InChI=1S/C20H25N7O/c1-13-8-14(2)27-18(22-13)9-16(23-27)20(28)26-10-15-4-6-25(17(15)11-26)12-19-21-5-7-24(19)3/h5,7-9,15,17H,4,6,10-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: DVTBPGWTLUPVBC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aS,6aS)-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-octahydropyrrolo[3,4-b]pyrrol-1-yl]methyl}-1-methyl-1H-imidazole
• IUPAC传统名: 2-{[(3aS,6aS)-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methyl}-1-methylimidazole
• 别名: 5,7-dimethyl-2-{[(3aS,6aS)-1-[(1-methyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5152833
• LogD (pH = 7.4): 0.47523504
• Log P: 0.5432295
• 摩尔折射率: 117.0762 cm^3
• 极化性: 39.90359 Å^3
• 极化表面积: 71.56 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: 0
• Log P: -0.57
• LOG S: -2.79
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 3