5-(2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 705685
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H21FN4O3/c1-12-16(19(27)22-13(2)21-12)9-17(25)24-7-6-23(18(26)11-24)10-14-4-3-5-15(20)8-14/h3-5,8H,6-7,9-11H2,1-2H3,(H,21,22,27)
• InChIKey: BWFPZINLWIFJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(3-fluorobenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33276868
• LogD (pH = 7.4): -0.338494
• Log P: -0.3326814
• 摩尔折射率: 97.9681 cm^3
• 极化性: 36.663765 Å^3
• 极化表面积: 82.08 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: 0.68
• LOG S: -2.5
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4