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

• ChemBase编号: 841080
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCC(c1n(ccn1)C)O
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCC(c1nccn1C)O
• InChI: InChI=1S/C15H21N5O3/c1-10-8-11(2)20(15(23)18-10)6-4-13(22)17-9-12(21)14-16-5-7-19(14)3/h5,7-8,12,21H,4,6,9H2,1-3H3,(H,17,22)
• InChIKey: LZSKDGXXCPCMDD-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-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.190418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7596588
• LogD (pH = 7.4): -1.4157729
• Log P: -1.4081532
• 摩尔折射率: 85.6027 cm^3
• 极化性: 32.021763 Å^3
• 极化表面积: 99.82 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: 2
• Log P: -1.52
• LOG S: -1.54
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 6