N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase编号: 674358
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCCc1nc(cc(n1)C)C)C)O
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H23N5O2/c1-10-9-11(2)20-15(19-10)7-8-18-16(23)6-5-14-12(3)21-17(24)22-13(14)4/h9H,5-8H2,1-4H3,(H,18,23)(H,21,22,24)
• InChIKey: KHBDNJNZDRSHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.355466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.115836
• LogD (pH = 7.4): 1.1165951
• Log P: 1.1166053
• 摩尔折射率: 91.1297 cm^3
• 极化性: 34.449512 Å^3
• 极化表面积: 100.89 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: -1.02
• LOG S: -2.04
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6