5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(9H-purin-6-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 421570
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: c1(nc(on1)C1CC1)c1c2c(CN(c3c4c([nH]cn4)ncn3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CC1)CCN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H18N8O/c1-10-14(16-25-19(28-26-16)11-2-3-11)13-4-5-27(7-12(13)6-20-10)18-15-17(22-8-21-15)23-9-24-18/h6,8-9,11H,2-5,7H2,1H3,(H,21,22,23,24)
• InChIKey: KCKCRCOJJJXRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(9H-purin-6-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(9H-purin-6-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(9H-purin-6-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 9.838595
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0202973
• LogD (pH = 7.4): 2.2534103
• Log P: 2.2624388
• 摩尔折射率: 114.5514 cm^3
• 极化性: 38.640865 Å^3
• 极化表面积: 109.51 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: 1
• Log P: 1.75
• LOG S: -3.42
• 极化表面积: 109.51 Å^2
• 可自由旋转的化学键: 3