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

• ChemBase编号: 342680
• 分子式: C18H19FN4O4
• 平均质量: 374.3662632
• 单一同位素质量: 374.13903333
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(=O)N(Cc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccccc1F)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H19FN4O4/c1-21-17(26)13(9-20-18(21)27)8-15(24)23-7-6-22(16(25)11-23)10-12-4-2-3-5-14(12)19/h2-5,9H,6-8,10-11H2,1H3,(H,20,27)
• InChIKey: WSIWHVCIBXXQAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.55795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65728885
• LogD (pH = 7.4): -0.6575834
• Log P: -0.6572851
• 摩尔折射率: 93.6653 cm^3
• 极化性: 35.381004 Å^3
• 极化表面积: 90.03 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: 0.61
• LOG S: -2.45
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4