1-{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 468398
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(CN(C(=O)Cn2c(=O)nccc2)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C19H24N4O3/c1-19(2)14-22(17(24)13-21-10-4-9-20-18(21)25)11-12-23(19)15-5-7-16(26-3)8-6-15/h4-10H,11-14H2,1-3H3
• InChIKey: CPMWSHGCWBMERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-2-oxoethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.206608
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95957565
• LogD (pH = 7.4): 0.9732061
• Log P: 0.97338265
• 摩尔折射率: 99.7445 cm^3
• 极化性: 37.547146 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 0.96
• LOG S: -2.62
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4