N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 697690
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: c1(C(=O)NCc2cc3[nH]c(nc3cc2)C)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C15H14N4O2/c1-9-18-12-4-2-10(6-13(12)19-9)7-17-15(21)11-3-5-14(20)16-8-11/h2-6,8H,7H2,1H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: NZFMGDXAEAEYLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.583931
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7762502
• LogD (pH = 7.4): -0.030375646
• Log P: 0.002445255
• 摩尔折射率: 78.7272 cm^3
• 极化性: 30.49529 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.15
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 3