5,6-dimethyl-2-[3-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 317496
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1cc(CN(C(c2ncncc2)C)C)ccc1
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C20H23N5O/c1-13-14(2)23-19(24-20(13)26)17-7-5-6-16(10-17)11-25(4)15(3)18-8-9-21-12-22-18/h5-10,12,15H,11H2,1-4H3,(H,23,24,26)
• InChIKey: HNHKLWYZOVHBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[3-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-[3-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 5,6-dimethyl-2-(3-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• LOG S: -2.79
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.21

JChem

• 摩尔折射率: 103.9877 cm^3
• 极化性: 39.020626 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.029817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87774765
• LogD (pH = 7.4): 2.1956613
• Log P: 2.3353093