N-[(2R,4R,6S)-2-cyclohexyl-6-{pyrazolo[1,5-a]pyrimidin-3-yl}oxan-4-yl]acetamide

• ChemBase编号: 706114
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2n(nc1)cccn2)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cnn2c1nccc2)C1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-13(24)22-15-10-17(14-6-3-2-4-7-14)25-18(11-15)16-12-21-23-9-5-8-20-19(16)23/h5,8-9,12,14-15,17-18H,2-4,6-7,10-11H2,1H3,(H,22,24)/t15-,17-,18+/m1/s1
• InChIKey: LBEPCBLBHAFERN-NXHRZFHOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-{pyrazolo[1,5-a]pyrimidin-3-yl}oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-{pyrazolo[1,5-a]pyrimidin-3-yl}oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-cyclohexyl-6-pyrazolo[1,5-a]pyrimidin-3-yltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.385937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7925768
• LogD (pH = 7.4): 1.792591
• Log P: 1.7925912
• 摩尔折射率: 105.2517 cm^3
• 极化性: 36.774254 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.49
• LOG S: -2.97
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3