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

• ChemBase编号: 544988
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN(CCOC)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CCOC)C
• InChI: InChI=1S/C19H27N3O2/c1-4-5-6-17-13-18(23)21-19(20-17)16-9-7-15(8-10-16)14-22(2)11-12-24-3/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,20,21,23)
• InChIKey: KGGMNPMHIMTXDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1607685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.030936684
• LogD (pH = 7.4): 1.7841271
• Log P: 2.5277252
• 摩尔折射率: 99.1515 cm^3
• 极化性: 37.435852 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.02
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 9