6-(2,5-dimethylfuran-3-yl)-2-(3-{[4-(methylamino)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 574028
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c2c(oc(c2)C)C)nc([nH]c(=O)c1)c1cc(CN2CCC(CC2)NC)ccc1
• Canonical SMILES: CNC1CCN(CC1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1cc(oc1C)C
• InChI: InChI=1S/C23H28N4O2/c1-15-11-20(16(2)29-15)21-13-22(28)26-23(25-21)18-6-4-5-17(12-18)14-27-9-7-19(24-3)8-10-27/h4-6,11-13,19,24H,7-10,14H2,1-3H3,(H,25,26,28)
• InChIKey: VHMCEQCXVHNPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-(3-{[4-(methylamino)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-2-(3-{[4-(methylamino)piperidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(2,5-dimethyl-3-furyl)-2-(3-{[4-(methylamino)piperidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.032246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9645815
• LogD (pH = 7.4): -0.8991111
• Log P: 0.7663283
• 摩尔折射率: 117.2152 cm^3
• 极化性: 43.913357 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.74
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5