N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-methoxypyridine-2-carboxamide

• ChemBase编号: 410008
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(=O)c1ncccc1OC
• Canonical SMILES: COc1cccnc1C(=O)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C17H18N4O2/c1-10-7-12-13(8-11(10)2)21-15(20-12)9-19-17(22)16-14(23-3)5-4-6-18-16/h4-8H,9H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: DWGDIHHBNQJONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-methoxypyridine-2-carboxamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-methoxypyridine-2-carboxamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-3-methoxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.947801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7900007
• LogD (pH = 7.4): 2.1608346
• Log P: 2.1688094
• 摩尔折射率: 86.8999 cm^3
• 极化性: 34.06109 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: 2.34
• LOG S: -3.46
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4