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

• ChemBase编号: 628064
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)n2c(nc1C)scc2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1c(C)nc3n1ccs3)CCNC2
• InChI: InChI=1S/C17H16N6OS/c1-9-13(12-3-4-18-7-11(12)8-19-9)15-21-16(24-22-15)14-10(2)20-17-23(14)5-6-25-17/h5-6,8,18H,3-4,7H2,1-2H3
• InChIKey: FFDGHRQGBNQECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-(5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-1,2,4-oxadiazol-3-yl)-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(6-methylimidazo[2,1-b][1,3]thiazol-5-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3997214
• LogD (pH = 7.4): 0.16117291
• Log P: 1.7068383
• 摩尔折射率: 128.1024 cm^3
• 极化性: 36.535942 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.77
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 2