2-[4-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenyl]-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 862191
• 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(Cc2oc(cc2)C)C)cc1
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1ccncc1
• InChI: InChI=1S/C23H22N4O2/c1-16-3-8-20(29-16)15-27(2)14-17-4-6-19(7-5-17)23-25-21(13-22(28)26-23)18-9-11-24-12-10-18/h3-13H,14-15H2,1-2H3,(H,25,26,28)
• InChIKey: SPUOTHPJYFIVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenyl]-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenyl]-6-(pyridin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-[4-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)phenyl]-6-pyridin-4-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.0756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.052741997
• LogD (pH = 7.4): 1.6968759
• Log P: 2.0489197
• 摩尔折射率: 114.2423 cm^3
• 极化性: 42.67422 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: 2.81
• LOG S: -4.42
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6