3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(pyridin-3-yl)propyl]propanamide

• ChemBase编号: 748054
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(c1cnccc1)CC
• Canonical SMILES: CCC(c1cccnc1)NC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H22N4O2/c1-4-15(14-6-5-8-18-11-14)20-16(22)7-9-21-13(3)10-12(2)19-17(21)23/h5-6,8,10-11,15H,4,7,9H2,1-3H3,(H,20,22)
• InChIKey: IXIKIRHUVBMATJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.238786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5442207
• LogD (pH = 7.4): 0.6120885
• Log P: 0.61304504
• 摩尔折射率: 89.1725 cm^3
• 极化性: 33.704617 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 0.66
• LOG S: -0.75
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6