methyl({[5-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 644909
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c12n(nc(c1)CN(Cc1nocc1)C)CCN(C(=O)N1CCOCC1)C2
• Canonical SMILES: CN(Cc1nocc1)Cc1nn2c(c1)CN(CC2)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H24N6O3/c1-20(11-14-2-7-26-19-14)12-15-10-16-13-22(3-4-23(16)18-15)17(24)21-5-8-25-9-6-21/h2,7,10H,3-6,8-9,11-13H2,1H3
• InChIKey: SNBMGSCHENWOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[5-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(1,2-oxazol-3-ylmethyl)amine
• 别名: (3-isoxazolylmethyl)methyl{[5-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.77425855
• LogD (pH = 7.4): -0.596276
• Log P: -0.59346163
• 摩尔折射率: 106.7813 cm^3
• 极化性: 36.147556 Å^3
• 极化表面积: 79.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.32
• LOG S: -2.01
• 极化表面积: 79.87 Å^2
• 可自由旋转的化学键: 4