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

• ChemBase编号: 496454
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(on1)COC)c1c2c(CN(c3nc(cnc3C)C)CC2)cnc1C
• Canonical SMILES: COCc1onc(n1)c1c(C)ncc2c1CCN(C2)c1nc(C)cnc1C
• InChI: InChI=1S/C19H22N6O2/c1-11-7-20-13(3)19(22-11)25-6-5-15-14(9-25)8-21-12(2)17(15)18-23-16(10-26-4)27-24-18/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: BVYFWJXQBPRISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dimethylpyrazin-2-yl)-5-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(3,6-dimethylpyrazin-2-yl)-5-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(3,6-dimethyl-2-pyrazinyl)-5-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-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): 1.479265
• LogD (pH = 7.4): 1.6127814
• Log P: 1.6147991
• 摩尔折射率: 112.9474 cm^3
• 极化性: 38.165737 Å^3
• 极化表面积: 90.06 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: 1.67
• LOG S: -3.3
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 4