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

• ChemBase编号: 567007
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN(Cc2ncccc2)C)cc1
• Canonical SMILES: CN(Cc1ccccn1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C20H22N4O/c1-14-15(2)22-19(23-20(14)25)17-9-7-16(8-10-17)12-24(3)13-18-6-4-5-11-21-18/h4-11H,12-13H2,1-3H3,(H,22,23,25)
• InChIKey: UMEXYHQUZNSHMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.032451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8718555
• LogD (pH = 7.4): 2.2887297
• Log P: 2.3872638
• 摩尔折射率: 100.6726 cm^3
• 极化性: 38.07898 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5