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

• ChemBase编号: 446480
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c([nH]c(=O)cc1C1CCOCC1)c1cc(CN(Cc2cocc2)C)ccc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCOCC1
• InChI: InChI=1S/C22H25N3O3/c1-25(14-17-5-8-28-15-17)13-16-3-2-4-19(11-16)22-23-20(12-21(26)24-22)18-6-9-27-10-7-18/h2-5,8,11-12,15,18H,6-7,9-10,13-14H2,1H3,(H,23,24,26)
• InChIKey: SRYFBKXCCOGTFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.092538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1255098
• LogD (pH = 7.4): 1.8521494
• Log P: 2.1680403
• 摩尔折射率: 110.0529 cm^3
• 极化性: 41.319313 Å^3
• 极化表面积: 67.07 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: 1.81
• LOG S: -3.51
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6