2-(3-{[methyl(propan-2-yl)amino]methyl}phenyl)-6-(1-phenoxyethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 683658
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c([nH]c(=O)cc1C(Oc1ccccc1)C)c1cc(CN(C(C)C)C)ccc1
• Canonical SMILES: CN(C(C)C)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(Oc1ccccc1)C
• InChI: InChI=1S/C23H27N3O2/c1-16(2)26(4)15-18-9-8-10-19(13-18)23-24-21(14-22(27)25-23)17(3)28-20-11-6-5-7-12-20/h5-14,16-17H,15H2,1-4H3,(H,24,25,27)
• InChIKey: SNAIWOZKYNHJBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[methyl(propan-2-yl)amino]methyl}phenyl)-6-(1-phenoxyethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[isopropyl(methyl)amino]methyl}phenyl)-6-(1-phenoxyethyl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[isopropyl(methyl)amino]methyl}phenyl)-6-(1-phenoxyethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.786804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.661588
• LogD (pH = 7.4): 2.1172752
• Log P: 3.2719448
• 摩尔折射率: 113.7718 cm^3
• 极化性: 43.344513 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.92
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7