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

• ChemBase编号: 827808
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: c1(nc(c2cscc2)on1)c1c2c(CN(c3nccnc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cscc1)CCN(C2)c1cnccn1
• InChI: InChI=1S/C19H16N6OS/c1-12-17(18-23-19(26-24-18)13-3-7-27-11-13)15-2-6-25(10-14(15)8-22-12)16-9-20-4-5-21-16/h3-5,7-9,11H,2,6,10H2,1H3
• InChIKey: UHDCIAXIOGYRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(pyrazin-2-yl)-5-[5-(thiophen-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-2-(pyrazin-2-yl)-5-[5-(thiophen-3-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-(2-pyrazinyl)-5-[5-(3-thienyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8887482
• LogD (pH = 7.4): 3.021743
• Log P: 3.0237536
• 摩尔折射率: 125.0777 cm^3
• 极化性: 39.200943 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 2.67
• LOG S: -4.23
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 3