3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}propanamide

• ChemBase编号: 774324
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)CCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)10-21-11-18-8-15(21)9-19-16(23)5-6-22-14(4)7-13(3)20-17(22)24/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,19,23)
• InChIKey: SQZVXKYXYGLBTI-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-(2-methylpropyl)-1H-imidazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.442124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.314155
• LogD (pH = 7.4): 0.12859939
• Log P: 0.1611304
• 摩尔折射率: 93.8598 cm^3
• 极化性: 35.03484 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.15
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7