5-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase编号: 863338
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(nc(cc1N1Cc2n(nc(c2)C#N)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCn2c(C1)cc(n2)C#N
• InChI: InChI=1S/C17H21N7O/c1-2-13-10-16(20-17(19-13)22-5-7-25-8-6-22)23-3-4-24-15(12-23)9-14(11-18)21-24/h9-10H,2-8,12H2,1H3
• InChIKey: QODFUXPLIWIALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC传统名: 5-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• 别名: 5-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.68866754
• LogD (pH = 7.4): 2.0145898
• Log P: 2.2952282
• 摩尔折射率: 106.906 cm^3
• 极化性: 34.742405 Å^3
• 极化表面积: 83.1 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: 2.04
• LOG S: -3.68
• 极化表面积: 83.1 Å^2
• 可自由旋转的化学键: 3