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

• ChemBase编号: 563107
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c1(nc(on1)Cc1nc2n(c1)ccs2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cc1cn3c(n1)scc3)CCNC2
• InChI: InChI=1S/C17H16N6OS/c1-10-15(13-2-3-18-7-11(13)8-19-10)16-21-14(24-22-16)6-12-9-23-4-5-25-17(23)20-12/h4-5,8-9,18H,2-3,6-7H2,1H3
• InChIKey: ACJPAZYZNZVMQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,4-oxadiazol-3-yl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1426226
• LogD (pH = 7.4): 0.4335516
• Log P: 1.9803737
• 摩尔折射率: 117.3224 cm^3
• 极化性: 35.85137 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.39
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 3