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

• ChemBase编号: 723827
• 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)c1ccc(CN(Cc2c(n3nccc3)cccc2)C)cc1
• Canonical SMILES: CN(Cc1ccccc1n1cccn1)Cc1ccc(cc1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C23H23N5O/c1-17-14-22(29)26-23(25-17)19-10-8-18(9-11-19)15-27(2)16-20-6-3-4-7-21(20)28-13-5-12-24-28/h3-14H,15-16H2,1-2H3,(H,25,26,29)
• InChIKey: DADSXFLDVGLFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.208651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32387516
• LogD (pH = 7.4): 2.0408168
• Log P: 2.9238546
• 摩尔折射率: 117.3563 cm^3
• 极化性: 44.226536 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