5-{5-[(2S)-butan-2-yl]-1,2,4-oxadiazol-3-yl}-6-methyl-2-(4-methyl-1H-imidazole-2-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 829397
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc(on1)[C@H](CC)C)c1c2c(CN(C(=O)c3nc(c[nH]3)C)CC2)cnc1C
• Canonical SMILES: CC[C@@H](c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1[nH]cc(n1)C)C
• InChI: InChI=1S/C20H24N6O2/c1-5-11(2)19-24-17(25-28-19)16-13(4)21-9-14-10-26(7-6-15(14)16)20(27)18-22-8-12(3)23-18/h8-9,11H,5-7,10H2,1-4H3,(H,22,23)/t11-/m0/s1
• InChIKey: XAMJUSWWQRDVOE-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(2S)-butan-2-yl]-1,2,4-oxadiazol-3-yl}-6-methyl-2-(4-methyl-1H-imidazole-2-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-{5-[(2S)-butan-2-yl]-1,2,4-oxadiazol-3-yl}-6-methyl-2-(4-methyl-1H-imidazole-2-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-[(4-methyl-1H-imidazol-2-yl)carbonyl]-5-{5-[(1S)-1-methylpropyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 11.234687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3502889
• LogD (pH = 7.4): 2.3751874
• Log P: 2.375575
• 摩尔折射率: 116.5804 cm^3
• 极化性: 39.705 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.32
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4