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

• ChemBase编号: 836018
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: c1(nc(on1)C1N(CCC1)C)c1c2c(CN(C(=O)c3[nH]cnc3)CC2)cnc1C
• Canonical SMILES: CN1CCCC1c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C20H23N7O2/c1-12-17(18-24-19(29-25-18)16-4-3-6-26(16)2)14-5-7-27(10-13(14)8-22-12)20(28)15-9-21-11-23-15/h8-9,11,16H,3-7,10H2,1-2H3,(H,21,23)
• InChIKey: DUVQLPRXWHKKQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.32398805
• 摩尔折射率: 119.3021 cm^3
• 极化性: 40.66018 Å^3
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.447089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7961686
• LogD (pH = 7.4): 0.048341103

Provided by Chembridge

• Log P: -0.17
• LOG S: -3.22
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 1