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

• ChemBase编号: 521779
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1)C
• InChI: InChI=1S/C18H18N4O/c1-22(2)12-13-5-7-14(8-6-13)18-20-16(10-17(23)21-18)15-4-3-9-19-11-15/h3-11H,12H2,1-2H3,(H,20,21,23)
• InChIKey: NZCUMONMTVWCAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.688498
• LogD (pH = 7.4): -0.001427312
• Log P: 0.9430324
• 摩尔折射率: 92.0891 cm^3
• 极化性: 34.45865 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4