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

• ChemBase编号: 457780
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(nc(on1)CCc1nc2n(c1)cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1nc3n(c1)cccc3)CCNC2
• InChI: InChI=1S/C20H20N6O/c1-13-19(16-7-8-21-10-14(16)11-22-13)20-24-18(27-25-20)6-5-15-12-26-9-3-2-4-17(26)23-15/h2-4,9,11-12,21H,5-8,10H2,1H3
• InChIKey: YJEREVQOWFCUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2-imidazo[1,2-a]pyridin-2-ylethyl)-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): -1.9866707
• LogD (pH = 7.4): 0.41708457
• Log P: 2.0041497
• 摩尔折射率: 114.2956 cm^3
• 极化性: 38.903534 Å^3
• 极化表面积: 81.14 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: 1
• Log P: 0.89
• LOG S: -1.58
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4