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

• ChemBase编号: 708923
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(CCCN(C)C)C)cc1
• Canonical SMILES: CN(CCCN(Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1cccnc1)C)C
• InChI: InChI=1S/C22H27N5O/c1-26(2)12-5-13-27(3)16-17-7-9-18(10-8-17)22-24-20(14-21(28)25-22)19-6-4-11-23-15-19/h4,6-11,14-15H,5,12-13,16H2,1-3H3,(H,24,25,28)
• InChIKey: TTYUXZJEDBKGSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.961687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6886683
• LogD (pH = 7.4): -1.0665404
• Log P: 0.40752223
• 摩尔折射率: 114.9736 cm^3
• 极化性: 43.360706 Å^3
• 极化表面积: 60.83 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: 2.09
• LOG S: -3.74
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8