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

• ChemBase编号: 532792
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN(CC)CC)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CC)CC
• InChI: InChI=1S/C19H27N3O/c1-4-7-8-17-13-18(23)21-19(20-17)16-11-9-15(10-12-16)14-22(5-2)6-3/h9-13H,4-8,14H2,1-3H3,(H,20,21,23)
• InChIKey: FBWLXAXRQJJWDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.808589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29971555
• LogD (pH = 7.4): 1.7390333
• Log P: 2.9090476
• 摩尔折射率: 97.6052 cm^3
• 极化性: 36.758957 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.72
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 8