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

• ChemBase编号: 741619
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(CCCOC)C)cc1
• Canonical SMILES: COCCCN(Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1cccnc1)C
• InChI: InChI=1S/C21H24N4O2/c1-25(11-4-12-27-2)15-16-6-8-17(9-7-16)21-23-19(13-20(26)24-21)18-5-3-10-22-14-18/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,23,24,26)
• InChIKey: JHARIGGKNWRMFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.334381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8253692
• LogD (pH = 7.4): -0.23959713
• Log P: 0.8454841
• 摩尔折射率: 107.998 cm^3
• 极化性: 40.671135 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.38
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8