N-[(4-methoxypyridin-2-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 601405
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: c1(nc(c[nH]1)C)C(=O)NCc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CNC(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C12H14N4O2/c1-8-6-14-11(16-8)12(17)15-7-9-5-10(18-2)3-4-13-9/h3-6H,7H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: QOUYNSYABCPJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxypyridin-2-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(4-methoxypyridin-2-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
• 别名: N-[(4-methoxypyridin-2-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.273652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44496047
• LogD (pH = 7.4): -0.13739741
• Log P: -0.13139148
• 摩尔折射率: 65.4533 cm^3
• 极化性: 24.839369 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.32
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4