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

• ChemBase编号: 409300
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C(CN(c2c(OC)cccc2)CC1)C)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H24N4O4/c1-13-12-22(15-6-4-5-7-16(15)27-3)8-9-23(13)17(24)10-14-11-20-19(26)21(2)18(14)25/h4-7,11,13H,8-10,12H2,1-3H3,(H,20,26)
• InChIKey: JLNRFBAMBAXHSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.557967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52545196
• LogD (pH = 7.4): 0.5255127
• Log P: 0.52581555
• 摩尔折射率: 100.5357 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: 1.53
• LOG S: -3.22
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 4