2-[4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenyl]-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 779240
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN(C(c2occc2)C)C)cc1
• Canonical SMILES: CN(C(c1ccco1)C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C23H22N4O2/c1-16(21-4-3-13-29-21)27(2)15-17-5-7-19(8-6-17)23-25-20(14-22(28)26-23)18-9-11-24-12-10-18/h3-14,16H,15H2,1-2H3,(H,25,26,28)
• InChIKey: CGUPODITULFHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenyl]-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenyl]-6-(pyridin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[[1-(2-furyl)ethyl](methyl)amino]methyl}phenyl)-6-(4-pyridinyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.093607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.014224002
• LogD (pH = 7.4): 1.7532165
• Log P: 2.2771134
• 摩尔折射率: 113.5114 cm^3
• 极化性: 42.750504 Å^3
• 极化表面积: 70.73 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: 2.62
• LOG S: -4.26
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6