1-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 529463
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12n(ncc1CN1CCN(C(=O)COC)CCC1)c(cc(n2)C)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C17H25N5O2/c1-13-9-14(2)22-17(19-13)15(10-18-22)11-20-5-4-6-21(8-7-20)16(23)12-24-3/h9-10H,4-8,11-12H2,1-3H3
• InChIKey: HYVNRARQRQHGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1,4-diazepan-1-yl]-2-methoxyethanone
• 别名: 3-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-5,7-dimethylpyrazolo[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): -1.6082104
• LogD (pH = 7.4): -0.2556917
• Log P: -0.114847004
• 摩尔折射率: 103.6976 cm^3
• 极化性: 35.19881 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.76
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4