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

• ChemBase编号: 780231
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN(Cc2occc2)Cc2cnccc2)cc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1cccnc1)Cc1ccco1
• InChI: InChI=1S/C23H22N4O2/c1-17-12-22(28)26-23(25-17)20-8-6-18(7-9-20)14-27(16-21-5-3-11-29-21)15-19-4-2-10-24-13-19/h2-13H,14-16H2,1H3,(H,25,26,28)
• InChIKey: ICYWFRNAHJESOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.079998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0511773
• LogD (pH = 7.4): 2.5489619
• Log P: 2.681554
• 摩尔折射率: 113.8412 cm^3
• 极化性: 42.683155 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.65
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7