6-(4-methoxyphenyl)-2-(4-{[methyl(propan-2-yl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 587185
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)OC)c1ccc(CN(C(C)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C(C)C)C
• InChI: InChI=1S/C22H25N3O2/c1-15(2)25(3)14-16-5-7-18(8-6-16)22-23-20(13-21(26)24-22)17-9-11-19(27-4)12-10-17/h5-13,15H,14H2,1-4H3,(H,23,24,26)
• InChIKey: ZQRNFGIUYGFURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-2-(4-{[methyl(propan-2-yl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[isopropyl(methyl)amino]methyl}phenyl)-6-(4-methoxyphenyl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[isopropyl(methyl)amino]methyl}phenyl)-6-(4-methoxyphenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.790548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.115204684
• LogD (pH = 7.4): 1.32133
• Log P: 2.4813933
• 摩尔折射率: 109.8766 cm^3
• 极化性: 41.56237 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.94
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6