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

• ChemBase编号: 857602
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: N1(C(=O)CCN(Cc2c(=O)[nH]c(=O)[nH]c2)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H25FN4O3/c1-13(2)17-12-24(11-15-9-22-20(28)23-19(15)27)8-7-18(26)25(17)10-14-3-5-16(21)6-4-14/h3-6,9,13,17H,7-8,10-12H2,1-2H3,(H2,22,23,27,28)
• InChIKey: YKBAPUIZDLAODB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6844015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1533673
• LogD (pH = 7.4): 0.6090901
• Log P: 1.1956155
• 摩尔折射率: 102.5019 cm^3
• 极化性: 39.275723 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.13
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5