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

• ChemBase编号: 452221
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nc(on1)C1N(C)CCCC1)c1c2c(CN(C(=O)CCC)CC2)cnc1C
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C1CCCCN1C)C
• InChI: InChI=1S/C21H29N5O2/c1-4-7-18(27)26-11-9-16-15(13-26)12-22-14(2)19(16)20-23-21(28-24-20)17-8-5-6-10-25(17)3/h12,17H,4-11,13H2,1-3H3
• InChIKey: GZXKHSZUIAWRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-5-[5-(1-methylpiperidin-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-(1-methylpiperidin-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-(1-methyl-2-piperidinyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5527752
• LogD (pH = 7.4): 2.195054
• Log P: 2.530482
• 摩尔折射率: 119.6282 cm^3
• 极化性: 41.79914 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 0.96
• LOG S: -2.82
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4