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

• ChemBase编号: 689487
• 分子式: C18H15N7OS
• 平均质量: 377.423
• 单一同位素质量: 377.10587914
• SMILES: c1(nc(c2ncsc2)on1)c1c2c(CN(c3nccnc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cscn1)CCN(C2)c1cnccn1
• InChI: InChI=1S/C18H15N7OS/c1-11-16(17-23-18(26-24-17)14-9-27-10-22-14)13-2-5-25(8-12(13)6-21-11)15-7-19-3-4-20-15/h3-4,6-7,9-10H,2,5,8H2,1H3
• InChIKey: TXRGZGZZLVKFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(pyrazin-2-yl)-5-[5-(1,3-thiazol-4-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-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-(2-pyrazinyl)-5-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.0929277
• LogD (pH = 7.4): 2.2256722
• Log P: 2.2276783
• 摩尔折射率: 122.8083 cm^3
• 极化性: 38.353012 Å^3
• 极化表面积: 93.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 7

Provided by Chembridge

• 质子供体: 0
• Log P: 1.59
• LOG S: -3.31
• 极化表面积: 93.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7