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

• ChemBase编号: 723296
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(on1)C1OCCC1)c1c2c(CN(c3nc(ncc3)C)CC2)cnc1C
• Canonical SMILES: Cc1nccc(n1)N1CCc2c(C1)cnc(c2c1noc(n1)C1CCCO1)C
• InChI: InChI=1S/C20H22N6O2/c1-12-18(19-24-20(28-25-19)16-4-3-9-27-16)15-6-8-26(11-14(15)10-22-12)17-5-7-21-13(2)23-17/h5,7,10,16H,3-4,6,8-9,11H2,1-2H3
• InChIKey: FHGBAAVRDCIBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-methylpyrimidin-4-yl)-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-2-(2-methylpyrimidin-4-yl)-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-(2-methyl-4-pyrimidinyl)-5-[5-(tetrahydro-2-furanyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8737404
• LogD (pH = 7.4): 2.783775
• Log P: 2.8171325
• 摩尔折射率: 116.6532 cm^3
• 极化性: 39.3543 Å^3
• 极化表面积: 90.06 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: 1.33
• LOG S: -3.1
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 3