1-[4-methyl-2-({[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amino)pyrimidin-5-yl]ethan-1-one

• ChemBase编号: 673549
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n12c(cc(n1)CNc1nc(c(cn1)C(=O)C)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNc1ncc(c(n1)C)C(=O)C)C
• InChI: InChI=1S/C18H26N6O/c1-12(2)10-23-5-6-24-16(11-23)7-15(22-24)8-19-18-20-9-17(14(4)25)13(3)21-18/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,19,20,21)
• InChIKey: QTJVSSHXMRKCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-({[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amino)pyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-2-({[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amino)pyrimidin-5-yl]ethanone
• 别名: 1-(2-{[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.49287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4512335
• LogD (pH = 7.4): 0.31884727
• Log P: 1.0582985
• 摩尔折射率: 111.0456 cm^3
• 极化性: 37.032524 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.41
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6