2-(6-oxo-1,6-dihydropyrimidin-5-yl)-N-[3-(pyridin-2-yl)propyl]acetamide

• ChemBase编号: 419982
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(Cc1cnc[nH]c1=O)NCCCc1ccccn1
• InChI: InChI=1S/C14H16N4O2/c19-13(8-11-9-15-10-18-14(11)20)17-7-3-5-12-4-1-2-6-16-12/h1-2,4,6,9-10H,3,5,7-8H2,(H,17,19)(H,15,18,20)
• InChIKey: VUDPSMMEHJTYQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.378018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.554703
• LogD (pH = 7.4): -0.5118823
• Log P: -0.5072253
• 摩尔折射率: 73.5895 cm^3
• 极化性: 28.196127 Å^3
• 极化表面积: 83.45 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: -0.95
• LOG S: -0.39
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6