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

• ChemBase编号: 381965
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCCCc1ccncc1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCCCc1ccncc1
• InChI: InChI=1S/C15H18N4O3/c20-13(5-10-19-11-6-14(21)18-15(19)22)17-7-1-2-12-3-8-16-9-4-12/h3-4,6,8-9,11H,1-2,5,7,10H2,(H,17,20)(H,18,21,22)
• InChIKey: QDIIQOCSWFHQFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37657863
• LogD (pH = 7.4): -0.26345953
• Log P: -0.25985488
• 摩尔折射率: 80.1806 cm^3
• 极化性: 30.547478 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.02
• LOG S: -0.54
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 7