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

• ChemBase编号: 498399
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nc(on1)C1CCOCC1)c1c2c(CN(Cc3c(nc[nH]3)C)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCOCC1)CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H26N6O2/c1-13-18(24-12-23-13)11-27-6-3-17-16(10-27)9-22-14(2)19(17)20-25-21(29-26-20)15-4-7-28-8-5-15/h9,12,15H,3-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: RTFPBJSLXMFIED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2881676
• LogD (pH = 7.4): 0.90953714
• Log P: 1.208467
• 摩尔折射率: 121.5999 cm^3
• 极化性: 41.941628 Å^3
• 极化表面积: 92.96 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: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.64
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 4