6-(4-fluorophenyl)-2-(3-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 515992
• 分子式: C23H20FN5O
• 平均质量: 401.4362032
• 单一同位素质量: 401.16518851
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)F)c1cc(CN(Cc2ncncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccncn1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccc(cc1)F
• InChI: InChI=1S/C23H20FN5O/c1-29(14-20-9-10-25-15-26-20)13-16-3-2-4-18(11-16)23-27-21(12-22(30)28-23)17-5-7-19(24)8-6-17/h2-12,15H,13-14H2,1H3,(H,27,28,30)
• InChIKey: FDWZCNPMOKEDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-2-(3-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(4-fluorophenyl)-2-(3-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(4-fluorophenyl)-2-(3-{[methyl(4-pyrimidinylmethyl)amino]methyl}phenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.794956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4211662
• LogD (pH = 7.4): 2.5216124
• Log P: 2.6095283
• 摩尔折射率: 115.2171 cm^3
• 极化性: 42.80304 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.02
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6