1-(4-aminopyrimidin-2-yl)-4-(4-methylpiperazine-1-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 776588
• 分子式: C15H25N7O2
• 平均质量: 335.4047
• 单一同位素质量: 335.20697308
• SMILES: C(=O)(N1CC(CN(c2nc(ccn2)N)CC1)O)N1CCN(CC1)C
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(n1)N)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C15H25N7O2/c1-19-4-6-20(7-5-19)15(24)22-9-8-21(10-12(23)11-22)14-17-3-2-13(16)18-14/h2-3,12,23H,4-11H2,1H3,(H2,16,17,18)
• InChIKey: SQOCQWINWUCCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyrimidin-2-yl)-4-(4-methylpiperazine-1-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(4-aminopyrimidin-2-yl)-4-(4-methylpiperazine-1-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(4-aminopyrimidin-2-yl)-4-[(4-methylpiperazin-1-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.475451
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6540694
• LogD (pH = 7.4): -1.2872072
• Log P: -0.99329793
• 摩尔折射率: 92.9148 cm^3
• 极化性: 34.16789 Å^3
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.03
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 1