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

• ChemBase编号: 736897
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(C2CCCCC2)C)cc1
• Canonical SMILES: CN(C1CCCCC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-27(20-7-3-2-4-8-20)16-17-9-11-18(12-10-17)23-25-21(14-22(28)26-23)19-6-5-13-24-15-19/h5-6,9-15,20H,2-4,7-8,16H2,1H3,(H,25,26,28)
• InChIKey: NLPNNOVPBQFIBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.891362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25334126
• LogD (pH = 7.4): 0.9081925
• Log P: 2.144052
• 摩尔折射率: 113.1033 cm^3
• 极化性: 42.946796 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