N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 677552
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H19N5O3/c1-9-7-20(15(23)19-14(9)22)8-13(21)16-5-4-12-17-10(2)6-11(3)18-12/h6-7H,4-5,8H2,1-3H3,(H,16,21)(H,19,22,23)
• InChIKey: SXGKNRMTBDCSKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17323907
• LogD (pH = 7.4): -0.17354828
• Log P: -0.17246203
• 摩尔折射率: 82.6966 cm^3
• 极化性: 31.378092 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.31
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5