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

• ChemBase编号: 661446
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(nc(cc(=O)[nH]1)Cc1c(OC)cccc1)c1ccc(CN(C(C)C)C)cc1
• Canonical SMILES: COc1ccccc1Cc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C(C)C)C
• InChI: InChI=1S/C23H27N3O2/c1-16(2)26(3)15-17-9-11-18(12-10-17)23-24-20(14-22(27)25-23)13-19-7-5-6-8-21(19)28-4/h5-12,14,16H,13,15H2,1-4H3,(H,24,25,27)
• InChIKey: QWMHCPSJSDTPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-3H-pyrimidin-4-one
• 别名: 2-(4-{[isopropyl(methyl)amino]methyl}phenyl)-6-(2-methoxybenzyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.809337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4440363
• LogD (pH = 7.4): 1.8789127
• Log P: 3.0500188
• 摩尔折射率: 114.6316 cm^3
• 极化性: 43.341644 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: 3.47
• LOG S: -4.91
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7