1-[(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrrolidine

• ChemBase编号: 489942
• 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)N1Cc3n(nc(c3)CN3CCCC3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCn2c(C1)cc(n2)CN1CCCC1
• InChI: InChI=1S/C20H25N7O/c1-14-9-15(2)27-19(21-14)11-18(23-27)20(28)25-7-8-26-17(13-25)10-16(22-26)12-24-5-3-4-6-24/h9-11H,3-8,12-13H2,1-2H3
• InChIKey: DYAUWZCGNMOFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrrolidine
• IUPAC传统名: 1-[(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrrolidine
• 别名: 5,7-dimethyl-2-{[2-(1-pyrrolidinylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-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): -1.0350556
• LogD (pH = 7.4): 0.6188927
• Log P: 0.99722236
• 摩尔折射率: 129.0006 cm^3
• 极化性: 39.971622 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: -1.04
• LOG S: -2.39
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 3