3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase编号: 397651
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H22N6O2/c1-4-20-10-17-19-13(20)5-7-16-14(22)6-8-21-12(3)9-11(2)18-15(21)23/h9-10H,4-8H2,1-3H3,(H,16,22)
• InChIKey: XHLBPJZNLFGDER-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-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.447973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2968006
• LogD (pH = 7.4): -1.2966405
• Log P: -1.2966384
• 摩尔折射率: 89.2293 cm^3
• 极化性: 32.352074 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -1.58
• LOG S: -1.48
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7