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

• ChemBase编号: 525078
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)c(nc[nH]1)C
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C19H20N4O2/c1-12-6-4-7-13(2)17(12)25-19-15(8-5-9-20-19)10-21-18(24)16-14(3)22-11-23-16/h4-9,11H,10H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: BCLXRGHDXWEWTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.957755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4736023
• LogD (pH = 7.4): 2.6066794
• Log P: 2.6088517
• 摩尔折射率: 96.5493 cm^3
• 极化性: 36.144367 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.27
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5