2-methoxy-1-[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 397832
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(cnn1cc(cn2)CN1CCN(C(=O)COC)CCC1)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-28-16-20(27)25-9-5-8-24(10-11-25)14-17-12-22-21-19(13-23-26(21)15-17)18-6-3-2-4-7-18/h2-4,6-7,12-13,15H,5,8-11,14,16H2,1H3
• InChIKey: HLUOZKNKMGVDLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepan-1-yl]ethanone
• 别名: 6-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40352324
• LogD (pH = 7.4): 1.0252168
• Log P: 1.2014469
• 摩尔折射率: 119.0926 cm^3
• 极化性: 42.608707 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: 0.42
• LOG S: -2.33
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5