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

• ChemBase编号: 575237
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN(C)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C17H23N3O/c1-4-5-6-15-11-16(21)19-17(18-15)14-9-7-13(8-10-14)12-20(2)3/h7-11H,4-6,12H2,1-3H3,(H,18,19,21)
• InChIKey: GUMFJKYWWXFYGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15413019
• LogD (pH = 7.4): 1.5306437
• Log P: 2.486705
• 摩尔折射率: 88.108 cm^3
• 极化性: 33.06912 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.61
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6