6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 585311
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 332.12846864
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H17FN4O3/c17-11-2-4-12(5-3-11)20-6-1-7-21(9-8-20)15(23)13-10-14(22)19-16(24)18-13/h2-5,10H,1,6-9H2,(H2,18,19,22,24)
• InChIKey: NZAGOLZVWRJADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32974997
• LogD (pH = 7.4): 0.3370954
• Log P: 0.3536465
• 摩尔折射率: 86.5206 cm^3
• 极化性: 31.600111 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.05
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2