2,6-dimethyl-4-({[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]amino}methyl)phenyl acetate

• ChemBase编号: 854631
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: [nH]1c(=O)cc(nc1CNCc1cc(c(c(c1)C)OC(=O)C)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H21N3O3/c1-10-5-14(6-11(2)17(10)23-13(4)21)8-18-9-15-19-12(3)7-16(22)20-15/h5-7,18H,8-9H2,1-4H3,(H,19,20,22)
• InChIKey: OZMHRMBZKXQJLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.132033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19368331
• LogD (pH = 7.4): 1.3109062
• Log P: 1.4519119
• 摩尔折射率: 89.1305 cm^3
• 极化性: 33.671326 Å^3
• 极化表面积: 79.79 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.88
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6