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

• ChemBase编号: 593211
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc(on1)c1nc(nc(c1)CC(C)C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CC(Cc1nc(C)nc(c1)c1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C20H24N6O/c1-11(2)7-15-8-17(24-13(4)23-15)20-25-19(26-27-20)18-12(3)22-10-14-9-21-6-5-16(14)18/h8,10-11,21H,5-7,9H2,1-4H3
• InChIKey: BKSYFBVIELSRPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(6-isobutyl-2-methyl-4-pyrimidinyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 极化性: 40.3871 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16853622
• LogD (pH = 7.4): 1.7290748
• Log P: 3.2746422
• 摩尔折射率: 125.4637 cm^3

Provided by Chembridge

• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.73