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

• ChemBase编号: 368133
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN(CCO)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CCO)C
• InChI: InChI=1S/C18H25N3O2/c1-3-4-5-16-12-17(23)20-18(19-16)15-8-6-14(7-9-15)13-21(2)10-11-22/h6-9,12,22H,3-5,10-11,13H2,1-2H3,(H,19,20,23)
• InChIKey: BDTHFPVNFFRDEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.176214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6716399
• LogD (pH = 7.4): 1.0706756
• Log P: 1.8677992
• 摩尔折射率: 94.4003 cm^3
• 极化性: 35.519653 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.39
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8