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

• ChemBase编号: 752658
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O4/c1-13-10-22(19(26)20-18(13)25)12-17(24)23-9-8-21(11-14(23)2)15-6-4-5-7-16(15)27-3/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,20,25,26)
• InChIKey: ZQOUDXPQGYBIAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8790987
• LogD (pH = 7.4): 0.87839377
• Log P: 0.87947196
• 摩尔折射率: 100.3539 cm^3
• 极化性: 38.06349 Å^3
• 极化表面积: 82.19 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: 0.92
• LOG S: -2.7
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 4