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

• ChemBase编号: 488450
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nn2c(c1)CN(c1nc(ncc1C)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C17H22N6O/c1-12-10-18-13(2)19-16(12)22-7-8-23-14(11-22)9-15(20-23)17(24)21-5-3-4-6-21/h9-10H,3-8,11H2,1-2H3
• InChIKey: ZIDUXSZQMOAAQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidine
• IUPAC传统名: 2,5-dimethyl-4-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidine
• 别名: 5-(2,5-dimethylpyrimidin-4-yl)-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0283427
• LogD (pH = 7.4): 1.6460996
• Log P: 1.6650115
• 摩尔折射率: 104.5953 cm^3
• 极化性: 33.82958 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: -1.29
• LOG S: -1.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2