3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 449999
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c2c(CNC(=O)CCc3c(nc(nc3C)O)C)cccn2)cncc1
• Canonical SMILES: O=C(NCc1cccnc1n1cncc1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H20N6O2/c1-12-15(13(2)23-18(26)22-12)5-6-16(25)21-10-14-4-3-7-20-17(14)24-9-8-19-11-24/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,21,25)(H,22,23,26)
• InChIKey: GYMABEIBKVYZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.352687
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.60014224
• LogD (pH = 7.4): 1.0272987
• Log P: 1.0511696
• 摩尔折射率: 107.1773 cm^3
• 极化性: 36.388237 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: -1.93
• LOG S: -1.43
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6