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

• ChemBase编号: 657394
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1([nH]c(=O)cc(n1)C)c1c(CN(C2CCCCCC2)CC)cccc1
• Canonical SMILES: CCN(C1CCCCCC1)Cc1ccccc1c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C21H29N3O/c1-3-24(18-11-6-4-5-7-12-18)15-17-10-8-9-13-19(17)21-22-16(2)14-20(25)23-21/h8-10,13-14,18H,3-7,11-12,15H2,1-2H3,(H,22,23,25)
• InChIKey: MXNZEXQLZQRJTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.917573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63751674
• LogD (pH = 7.4): 1.6034738
• Log P: 3.0869038
• 摩尔折射率: 104.7458 cm^3
• 极化性: 39.713985 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: 3.96
• LOG S: -5.06
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5