({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

• ChemBase编号: 439229
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1C[C@H](C)O[C@@H](C1)C)CC
• InChI: InChI=1S/C18H27N5O2/c1-5-21(6-2)11-15-7-19-17-16(8-20-23(17)12-15)18(24)22-9-13(3)25-14(4)10-22/h7-8,12-14H,5-6,9-11H2,1-4H3/t13-,14+
• InChIKey: BMFORQIDQDFPCM-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• IUPAC传统名: ({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• 别名: N-[(3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.603977
• LogD (pH = 7.4): 0.15645017
• Log P: 1.2206273
• 摩尔折射率: 108.5974 cm^3
• 极化性: 36.985085 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.2
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5