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

• ChemBase编号: 552269
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCCc1nc(cc(n1)C)C)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H19N5O3/c1-9-6-10(2)19-12(18-9)4-5-16-13(21)7-11-8-17-15(23)20(3)14(11)22/h6,8H,4-5,7H2,1-3H3,(H,16,21)(H,17,23)
• InChIKey: HHGUQQRZEITXSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.559273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55114233
• LogD (pH = 7.4): -0.5506831
• Log P: -0.5503752
• 摩尔折射率: 82.8784 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: 0.01
• LOG S: -2.83
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5