5-{2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 391783
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O4/c1-12-11-22(15-6-4-5-7-16(15)27-3)8-9-23(12)17(24)10-14-13(2)20-19(26)21-18(14)25/h4-7,12H,8-11H2,1-3H3,(H2,20,21,25,26)
• InChIKey: WSLBHDICYNPZAD-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}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.937765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50383663
• LogD (pH = 7.4): 0.50296485
• Log P: 0.50421214
• 摩尔折射率: 101.4581 cm^3
• 极化性: 38.06349 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.67
• LOG S: -3.34
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 4