6-methyl-5-[5-(4-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 363617
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nc(c2nc(c[nH]2)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1c[nH]c(n1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H16N6O/c1-8-5-18-14(19-8)15-20-13(21-22-15)12-9(2)17-7-10-6-16-4-3-11(10)12/h5,7,16H,3-4,6H2,1-2H3,(H,18,19)
• InChIKey: HKPGQQUEZXLSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(4-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(4-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(4-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 10.799969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9510843
• LogD (pH = 7.4): -0.3831098
• Log P: 1.064377
• 摩尔折射率: 113.6907 cm^3
• 极化性: 31.03343 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -0.68
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 2