5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-methylpyrimidin-4-ol

• ChemBase编号: 615384
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(C(=O)N2CCN(c3ccc(cc3)F)CCC2)c(nc(nc1)C)O
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C17H19FN4O2/c1-12-19-11-15(16(23)20-12)17(24)22-8-2-7-21(9-10-22)14-5-3-13(18)4-6-14/h3-6,11H,2,7-10H2,1H3,(H,19,20,23)
• InChIKey: BMHAHGAVAQENNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-methylpyrimidin-4-ol
• 别名: 5-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.939624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.820413
• LogD (pH = 7.4): 2.8436954
• Log P: 2.8441257
• 摩尔折射率: 90.1433 cm^3
• 极化性: 32.688145 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.95
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2