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

• ChemBase编号: 534006
• 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)CCn1nccc1)c1ccc(CN(CC(C)C)C)cc1
• Canonical SMILES: CC(CN(Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1)C)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)14-25(3)15-17-5-7-18(8-6-17)21-23-19(13-20(27)24-21)9-12-26-11-4-10-22-26/h4-8,10-11,13,16H,9,12,14-15H2,1-3H3,(H,23,24,27)
• InChIKey: ARGYTMIBHAUZEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.875727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7133116
• LogD (pH = 7.4): 0.58143497
• Log P: 1.803888
• 摩尔折射率: 121.2354 cm^3
• 极化性: 41.225292 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.84
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 8