2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[3-(pyridin-3-yl)propyl]acetamide

• ChemBase编号: 719252
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCCCc1cnccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCCCc1cccnc1
• InChI: InChI=1S/C15H18N4O3/c1-19-14(21)12(10-18-15(19)22)8-13(20)17-7-3-5-11-4-2-6-16-9-11/h2,4,6,9-10H,3,5,7-8H2,1H3,(H,17,20)(H,18,22)
• InChIKey: KMZBONCIGIYMQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5592785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54743296
• LogD (pH = 7.4): -0.45660207
• Log P: -0.45497352
• 摩尔折射率: 80.0201 cm^3
• 极化性: 30.547623 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -1.57
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 6