6-methyl-5-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]-2-(pyrazin-2-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 652710
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(on1)C1CCOCC1)c1c2c(CN(c3nccnc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCOCC1)CCN(C2)c1cnccn1
• InChI: InChI=1S/C20H22N6O2/c1-13-18(19-24-20(28-25-19)14-3-8-27-9-4-14)16-2-7-26(12-15(16)10-23-13)17-11-21-5-6-22-17/h5-6,10-11,14H,2-4,7-9,12H2,1H3
• InChIKey: IQJRRUYWINAARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]-2-(pyrazin-2-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-5-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]-2-(pyrazin-2-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-(2-pyrazinyl)-5-[5-(tetrahydro-2H-pyran-4-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6115773
• LogD (pH = 7.4): 1.7451445
• Log P: 1.7471652
• 摩尔折射率: 116.0617 cm^3
• 极化性: 39.354404 Å^3
• 极化表面积: 90.06 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: 7
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.71
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 3