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

• ChemBase编号: 663150
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(nc(c2c(n[nH]c2)C)on1)c1c2c(CN(c3cc(ncc3)C)CC2)cnc1C
• Canonical SMILES: Cc1nccc(c1)N1CCc2c(C1)cnc(c2c1noc(n1)c1c[nH]nc1C)C
• InChI: InChI=1S/C21H21N7O/c1-12-8-16(4-6-22-12)28-7-5-17-15(11-28)9-23-14(3)19(17)20-25-21(29-27-20)18-10-24-26-13(18)2/h4,6,8-10H,5,7,11H2,1-3H3,(H,24,26)
• InChIKey: MVHHANLNTDMDJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.635193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9462808
• LogD (pH = 7.4): 1.2945403
• Log P: 1.9118022
• 摩尔折射率: 132.6857 cm^3
• 极化性: 41.759666 Å^3
• 极化表面积: 96.62 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: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.17
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 3