4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 836871
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c12n(nc(c1)C)CCN(c1nc(nc(c1)N1CCOCC1)N)C2
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCn2c(C1)cc(n2)C
• InChI: InChI=1S/C15H21N7O/c1-11-8-12-10-21(2-3-22(12)19-11)14-9-13(17-15(16)18-14)20-4-6-23-7-5-20/h8-9H,2-7,10H2,1H3,(H2,16,17,18)
• InChIKey: DKEHNUOISNRTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.012533
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.08590137
• LogD (pH = 7.4): 1.0305854
• Log P: 1.1182774
• 摩尔折射率: 101.9434 cm^3
• 极化性: 32.200123 Å^3
• 极化表面积: 85.33 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: 1
• Log P: 1.33
• LOG S: -2.64
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 2