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

• ChemBase编号: 336584
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nc(on1)c1nccnc1)c1c2c(CN(C(=O)CCC)CC2)cnc1C
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cnccn1)C
• InChI: InChI=1S/C19H20N6O2/c1-3-4-16(26)25-8-5-14-13(11-25)9-22-12(2)17(14)18-23-19(27-24-18)15-10-20-6-7-21-15/h6-7,9-10H,3-5,8,11H2,1-2H3
• InChIKey: PGQDSZZXLDDQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-5-[5-(pyrazin-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: 1-{6-methyl-5-[5-(pyrazin-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}butan-1-one
• 别名: 2-butyryl-6-methyl-5-[5-(2-pyrazinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.409733
• LogD (pH = 7.4): 1.4327111
• Log P: 1.4330126
• 摩尔折射率: 120.287 cm^3
• 极化性: 38.468163 Å^3
• 极化表面积: 97.9 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: 0
• Log P: -0.14
• LOG S: -3.04
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4