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

• ChemBase编号: 755790
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN(Cc2cc(n3nccc3)ccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)n1cccn1)Cc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C23H23N5O/c1-17-12-22(29)26-23(25-17)20-8-3-6-18(13-20)15-27(2)16-19-7-4-9-21(14-19)28-11-5-10-24-28/h3-14H,15-16H2,1-2H3,(H,25,26,29)
• InChIKey: CDPUSRWLUWCUHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2338505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26426405
• LogD (pH = 7.4): 1.9581517
• Log P: 2.8958745
• 摩尔折射率: 117.3563 cm^3
• 极化性: 44.225533 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.54
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6