2-(2-{[cycloheptyl(ethyl)amino]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 592479
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1([nH]c(=O)c(c(n1)C)C)c1c(CN(C2CCCCCC2)CC)cccc1
• Canonical SMILES: CCN(C1CCCCCC1)Cc1ccccc1c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C22H31N3O/c1-4-25(19-12-7-5-6-8-13-19)15-18-11-9-10-14-20(18)21-23-17(3)16(2)22(26)24-21/h9-11,14,19H,4-8,12-13,15H2,1-3H3,(H,23,24,26)
• InChIKey: LDTZJRKAYMOVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[cycloheptyl(ethyl)amino]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{[cycloheptyl(ethyl)amino]methyl}phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2-(2-{[cycloheptyl(ethyl)amino]methyl}phenyl)-5,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.873957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0353029
• LogD (pH = 7.4): 2.016138
• Log P: 3.4700873
• 摩尔折射率: 109.1029 cm^3
• 极化性: 41.55908 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.54
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5