5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 742870
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(c2ccc(cc2)F)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H21FN4O3/c1-21-17(25)13(12-20-18(21)26)11-16(24)23-8-2-7-22(9-10-23)15-5-3-14(19)4-6-15/h3-6,12H,2,7-11H2,1H3,(H,20,26)
• InChIKey: AHPZXJNPZZMMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.558028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44583023
• LogD (pH = 7.4): 0.46896806
• Log P: 0.46957344
• 摩尔折射率: 94.7355 cm^3
• 极化性: 35.250923 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.17
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3