(2R,6S)-4-{[5-(5-fluoropyrimidin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,6-dimethylmorpholine

• ChemBase编号: 570433
• 分子式: C17H23FN6O
• 平均质量: 346.4025232
• 单一同位素质量: 346.19173761
• SMILES: c12n(nc(c1)CN1C[C@H](O[C@H](C1)C)C)CCN(c1ncc(cn1)F)C2
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nn2c(c1)CN(CC2)c1ncc(cn1)F
• InChI: InChI=1S/C17H23FN6O/c1-12-8-22(9-13(2)25-12)10-15-5-16-11-23(3-4-24(16)21-15)17-19-6-14(18)7-20-17/h5-7,12-13H,3-4,8-11H2,1-2H3/t12-,13+
• InChIKey: BCECXNWRFVDZBS-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[5-(5-fluoropyrimidin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[5-(5-fluoropyrimidin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,6-dimethylmorpholine
• 别名: 2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-5-(5-fluoro-2-pyrimidinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.993212
• LogD (pH = 7.4): 1.5049512
• Log P: 1.5175949
• 摩尔折射率: 104.6704 cm^3
• 极化性: 34.889977 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.6
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3