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

• ChemBase编号: 643107
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc(on1)c1cnncc1)c1c2c(CN(CC2)CCC)cnc1C
• Canonical SMILES: CCCN1CCc2c(C1)cnc(c2c1noc(n1)c1ccnnc1)C
• InChI: InChI=1S/C18H20N6O/c1-3-7-24-8-5-15-14(11-24)9-19-12(2)16(15)17-22-18(25-23-17)13-4-6-20-21-10-13/h4,6,9-10H,3,5,7-8,11H2,1-2H3
• InChIKey: KPWRYULRQMDVFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-propyl-5-[5-(pyridazin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-2-propyl-5-[5-(pyridazin-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-propyl-5-(5-pyridazin-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3977321
• LogD (pH = 7.4): 0.37732416
• Log P: 1.604754
• 摩尔折射率: 118.4527 cm^3
• 极化性: 36.855827 Å^3
• 极化表面积: 80.83 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: 7
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.25
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4