2-methoxy-1-{4-[1-(9H-purin-6-yl)piperidin-4-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 333781
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c12c(N3CCC(N4CCN(C(=O)COC)CCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H27N7O2/c1-27-11-15(26)24-6-2-5-23(9-10-24)14-3-7-25(8-4-14)18-16-17(20-12-19-16)21-13-22-18/h12-14H,2-11H2,1H3,(H,19,20,21,22)
• InChIKey: HMIGDESSFFOSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[1-(9H-purin-6-yl)piperidin-4-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[1-(9H-purin-6-yl)piperidin-4-yl]-1,4-diazepan-1-yl}ethanone
• 别名: 6-{4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]piperidin-1-yl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.857022
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.495083
• LogD (pH = 7.4): -1.6588489
• Log P: -0.7608921
• 摩尔折射率: 103.4187 cm^3
• 极化性: 39.27507 Å^3
• 极化表面积: 90.48 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.76
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4