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

• ChemBase编号: 598694
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN(C2CCCCC2)C)cc1
• Canonical SMILES: CN(C1CCCCC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C23H26N4O/c1-27(20-5-3-2-4-6-20)16-17-7-9-19(10-8-17)23-25-21(15-22(28)26-23)18-11-13-24-14-12-18/h7-15,20H,2-6,16H2,1H3,(H,25,26,28)
• InChIKey: OXFVXFJKZSRWME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.892051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.253853
• LogD (pH = 7.4): 0.908009
• Log P: 2.144211
• 摩尔折射率: 113.1033 cm^3
• 极化性: 42.946064 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5