6-butyl-2-[4-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 394491
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN(CCn2cncc2)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CCn1ccnc1)C
• InChI: InChI=1S/C21H27N5O/c1-3-4-5-19-14-20(27)24-21(23-19)18-8-6-17(7-9-18)15-25(2)12-13-26-11-10-22-16-26/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,23,24,27)
• InChIKey: MLZQMHPUDNZDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-2-[4-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-butyl-2-[4-({[2-(imidazol-1-yl)ethyl](methyl)amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-butyl-2-(4-{[[2-(1H-imidazol-1-yl)ethyl](methyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.183075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28112718
• LogD (pH = 7.4): 1.6317937
• Log P: 2.457743
• 摩尔折射率: 110.0485 cm^3
• 极化性: 41.23118 Å^3
• 极化表面积: 62.52 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: 2.73
• LOG S: -4.19
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 9