(2R,6S)-2,6-dimethyl-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)morpholine

• ChemBase编号: 418426
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(cnn1cc(cn2)CN1C[C@@H](O[C@@H](C1)C)C)c1ccccc1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-14-10-22(11-15(2)24-14)12-16-8-20-19-18(9-21-23(19)13-16)17-6-4-3-5-7-17/h3-9,13-15H,10-12H2,1-2H3/t14-,15+
• InChIKey: XTGAIUMILKIAAB-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)morpholine
• 别名: 6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6101278
• LogD (pH = 7.4): 2.7733238
• Log P: 2.8562443
• 摩尔折射率: 105.3646 cm^3
• 极化性: 37.744884 Å^3
• 极化表面积: 42.66 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: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.61
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 3