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

• ChemBase编号: 685329
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(Cc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H23FN4O3/c1-22-18(26)15(12-21-19(22)27)11-17(25)24-8-2-7-23(9-10-24)13-14-3-5-16(20)6-4-14/h3-6,12H,2,7-11,13H2,1H3,(H,21,27)
• InChIKey: JHPFMDXEPNBXMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5868192
• LogD (pH = 7.4): 0.0042966725
• Log P: 0.30292633
• 摩尔折射率: 98.8496 cm^3
• 极化性: 37.444756 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.33
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4