3-methyl-1-{6-methyl-5-[5-(1-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}butan-1-one

• ChemBase编号: 833920
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc(c2n(ccc2)C)on1)c1c2c(CN(C(=O)CC(C)C)CC2)cnc1C
• Canonical SMILES: CC(CC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cccn1C)C)C
• InChI: InChI=1S/C21H25N5O2/c1-13(2)10-18(27)26-9-7-16-15(12-26)11-22-14(3)19(16)20-23-21(28-24-20)17-6-5-8-25(17)4/h5-6,8,11,13H,7,9-10,12H2,1-4H3
• InChIKey: GRCCOCFORIIBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{6-methyl-5-[5-(1-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{6-methyl-5-[5-(1-methylpyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}butan-1-one
• 别名: 6-methyl-2-(3-methylbutanoyl)-5-[5-(1-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9331756
• LogD (pH = 7.4): 2.9561784
• Log P: 2.9564803
• 摩尔折射率: 129.0544 cm^3
• 极化性: 41.53961 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.48
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4