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

• ChemBase编号: 488349
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H21N5O3/c1-10-8-11(2)21(16(24)18-10)7-5-14(22)17-6-4-13-9-15(23)20-12(3)19-13/h8-9H,4-7H2,1-3H3,(H,17,22)(H,19,20,23)
• InChIKey: QDAUVAWMVWRKFI-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-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.008414
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.52102387
• LogD (pH = 7.4): 0.5210266
• Log P: 0.5210372
• 摩尔折射率: 90.1469 cm^3
• 极化性: 33.402225 Å^3
• 极化表面积: 107.78 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: 6
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.06
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 6