2-[4-({[2-(1H-indol-1-yl)ethyl](methyl)amino}methyl)phenyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 640720
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN(CCn2ccc3c2cccc3)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(C)cc(=O)[nH]1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C23H24N4O/c1-17-15-22(28)25-23(24-17)20-9-7-18(8-10-20)16-26(2)13-14-27-12-11-19-5-3-4-6-21(19)27/h3-12,15H,13-14,16H2,1-2H3,(H,24,25,28)
• InChIKey: WSLQBYAWVHNAHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2649555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52090263
• LogD (pH = 7.4): 2.1862237
• Log P: 3.177988
• 摩尔折射率: 114.4542 cm^3
• 极化性: 44.150158 Å^3
• 极化表面积: 49.63 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: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.12
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6