(3R,4S)-4-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 590603
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H25N5O2/c1-2-13-10-17(22-16(19-13)4-5-18-22)21-7-3-6-20(8-9-21)14-11-24-12-15(14)23/h4-5,10,14-15,23H,2-3,6-9,11-12H2,1H3/t14-,15-/m0/s1
• InChIKey: GGFPSIIVCWYXBL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5671413
• LogD (pH = 7.4): 0.18239002
• Log P: 0.8002245
• 摩尔折射率: 102.2966 cm^3
• 极化性: 35.09957 Å^3
• 极化表面积: 66.13 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: 1
• Log P: 1.71
• LOG S: -2.07
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 3