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

• ChemBase编号: 569401
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nc(c2c3c(cnc2C)CNCC3)no1)c1n(ccn1)C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1nccn1C)CCNC2
• InChI: InChI=1S/C15H16N6O/c1-9-12(11-3-4-16-7-10(11)8-18-9)13-19-15(22-20-13)14-17-5-6-21(14)2/h5-6,8,16H,3-4,7H2,1-2H3
• InChIKey: SGIRSTCFFDSAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(1-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(1-methyl-1H-imidazol-2-yl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.915432
• LogD (pH = 7.4): -0.34806183
• Log P: 1.197241
• 摩尔折射率: 113.9959 cm^3
• 极化性: 31.029215 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -1.7
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 2