3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 631783
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCC1ON=C(C1)C(C)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCC1ON=C(C1)C(C)C
• InChI: InChI=1S/C16H24N4O3/c1-10(2)14-8-13(23-19-14)9-17-15(21)5-6-20-12(4)7-11(3)18-16(20)22/h7,10,13H,5-6,8-9H2,1-4H3,(H,17,21)
• InChIKey: ZEFYTGNZGGZUAX-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-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.592637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7245969
• LogD (pH = 7.4): 0.7308924
• Log P: 0.73097324
• 摩尔折射率: 87.3157 cm^3
• 极化性: 33.10588 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.14
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 6