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

• ChemBase编号: 822875
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c2c(oc(c2)C)C)nc([nH]c(=O)c1)c1ccc(CN(CCCO)C)cc1
• Canonical SMILES: OCCCN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cc(oc1C)C)C
• InChI: InChI=1S/C21H25N3O3/c1-14-11-18(15(2)27-14)19-12-20(26)23-21(22-19)17-7-5-16(6-8-17)13-24(3)9-4-10-25/h5-8,11-12,25H,4,9-10,13H2,1-3H3,(H,22,23,26)
• InChIKey: NFPZZAREGYATLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.21251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5409307
• LogD (pH = 7.4): 0.15234056
• Log P: 1.0794305
• 摩尔折射率: 108.2165 cm^3
• 极化性: 40.050976 Å^3
• 极化表面积: 78.07 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: 2
• Log P: 2.41
• LOG S: -3.94
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 7