2-cyclopropyl-1-{6-methyl-5-[5-(pyridazin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one

• ChemBase编号: 415871
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nc(on1)c1cnncc1)c1c2c(CN(C(=O)CC3CC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1ccnnc1)C)CC1CC1
• InChI: InChI=1S/C20H20N6O2/c1-12-18(19-24-20(28-25-19)14-4-6-22-23-10-14)16-5-7-26(11-15(16)9-21-12)17(27)8-13-2-3-13/h4,6,9-10,13H,2-3,5,7-8,11H2,1H3
• InChIKey: VKVGUTBBYBDSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-{6-methyl-5-[5-(pyridazin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-{6-methyl-5-[5-(pyridazin-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• 别名: 2-(cyclopropylacetyl)-6-methyl-5-[5-(4-pyridazinyl)-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): 0.95820206
• LogD (pH = 7.4): 0.98124117
• Log P: 0.9815435
• 摩尔折射率: 125.4256 cm^3
• 极化性: 39.581203 Å^3
• 极化表面积: 97.9 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: -0.78
• LOG S: -2.59
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4