diethyl({3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 656326
• 分子式: C17H22F3N5O2
• 平均质量: 385.3840896
• 单一同位素质量: 385.17255963
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCOC(C1)C(F)(F)F)CC
• InChI: InChI=1S/C17H22F3N5O2/c1-3-23(4-2)9-12-7-21-15-13(8-22-25(15)10-12)16(26)24-5-6-27-14(11-24)17(18,19)20/h7-8,10,14H,3-6,9,11H2,1-2H3
• InChIKey: XIRXKVQZFDDMAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-[(3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4222639
• LogD (pH = 7.4): 0.33816317
• Log P: 1.4023405
• 摩尔折射率: 104.8801 cm^3
• 极化性: 34.5295 Å^3
• 极化表面积: 62.97 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: 0
• Log P: -0.85
• LOG S: -2.59
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5