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

• ChemBase编号: 637388
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: c1(nc(on1)c1ncccc1)c1c2c(CN(c3ncccn3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccccn1)CCN(C2)c1ncccn1
• InChI: InChI=1S/C20H17N7O/c1-13-17(18-25-19(28-26-18)16-5-2-3-7-21-16)15-6-10-27(12-14(15)11-24-13)20-22-8-4-9-23-20/h2-5,7-9,11H,6,10,12H2,1H3
• InChIKey: WJXLGGCWRCXGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(pyridin-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-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]-2-(pyrimidin-2-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(2-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-(2-pyrimidinyl)-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): 2.7977848
• LogD (pH = 7.4): 2.9321632
• Log P: 2.9341893
• 摩尔折射率: 126.0536 cm^3
• 极化性: 39.639645 Å^3
• 极化表面积: 93.72 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: 1.78
• LOG S: -3.43
• 极化表面积: 93.72 Å^2
• 可自由旋转的化学键: 3