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

• ChemBase编号: 574375
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H24N4O2/c1-5-15(16-10-12(2)6-8-19-16)21-17(23)7-9-22-14(4)11-13(3)20-18(22)24/h6,8,10-11,15H,5,7,9H2,1-4H3,(H,21,23)
• InChIKey: SVFWZVJETVDBCG-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-(4-methylpyridin-2-yl)propyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[1-(4-methylpyridin-2-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.6461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2829602
• LogD (pH = 7.4): 1.3590579
• Log P: 1.3601276
• 摩尔折射率: 93.7666 cm^3
• 极化性: 35.46706 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: 1.16
• LOG S: -1.28
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6