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

• ChemBase编号: 597304
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nc(on1)C1OCCC1)c1c2c(CN(c3ncccn3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCCO1)CCN(C2)c1ncccn1
• InChI: InChI=1S/C19H20N6O2/c1-12-16(17-23-18(27-24-17)15-4-2-9-26-15)14-5-8-25(11-13(14)10-22-12)19-20-6-3-7-21-19/h3,6-7,10,15H,2,4-5,8-9,11H2,1H3
• InChIKey: SLWNMSBLKSSBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(pyrimidin-2-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(pyrimidin-2-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-(2-pyrimidinyl)-5-[5-(tetrahydro-2-furanyl)-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): 2.1210117
• LogD (pH = 7.4): 2.2556877
• Log P: 2.257719
• 摩尔折射率: 111.6613 cm^3
• 极化性: 37.5974 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: 0.83
• LOG S: -2.57
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 3