6-butyl-2-(4-{[(2,3-dihydroxypropyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 463173
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN(CC(O)CO)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CC(CO)O)C
• InChI: InChI=1S/C19H27N3O3/c1-3-4-5-16-10-18(25)21-19(20-16)15-8-6-14(7-9-15)11-22(2)12-17(24)13-23/h6-10,17,23-24H,3-5,11-13H2,1-2H3,(H,20,21,25)
• InChIKey: VQODVZJQFJIXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-2-(4-{[(2,3-dihydroxypropyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-butyl-2-(4-{[(2,3-dihydroxypropyl)(methyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-butyl-2-(4-{[(2,3-dihydroxypropyl)(methyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.132561
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0957859
• LogD (pH = 7.4): 0.6702056
• Log P: 1.285217
• 摩尔折射率: 100.3628 cm^3
• 极化性: 37.981346 Å^3
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.11
• LOG S: -3.52
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 9