5-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 829691
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nc(on1)CN1CCN(CC1)CC)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H26N6O/c1-3-23-6-8-24(9-7-23)12-16-21-18(22-25-16)17-13(2)20-11-14-10-19-5-4-15(14)17/h11,19H,3-10,12H2,1-2H3
• InChIKey: JQVOAGJRXXHLFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[(4-ethyl-1-piperazinyl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4262333
• LogD (pH = 7.4): -1.1321838
• Log P: 0.94734174
• 摩尔折射率: 109.7458 cm^3
• 极化性: 38.038307 Å^3
• 极化表面积: 70.32 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: 1
• Log P: 0.68
• LOG S: -1.27
• 极化表面积: 70.32 Å^2
• 可自由旋转的化学键: 4