4-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 769465
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)c(nc[nH]1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C17H17N5O2/c1-11-5-6-14(9-19-11)24-17-13(4-3-7-18-17)8-20-16(23)15-12(2)21-10-22-15/h3-7,9-10H,8H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: PYRMQPCJOMIBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-3H-imidazole-4-carboxamide
• 别名: 4-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.957755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22353712
• LogD (pH = 7.4): 0.49148515
• Log P: 0.4957066
• 摩尔折射率: 88.9015 cm^3
• 极化性: 33.497284 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.87
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5