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

• ChemBase编号: 689343
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc(on1)C(CC)(C)C)c1c2c(CN(CC2)Cc2ccncc2)cnc1C
• Canonical SMILES: CCC(c1onc(n1)c1c(C)ncc2c1CCN(C2)Cc1ccncc1)(C)C
• InChI: InChI=1S/C22H27N5O/c1-5-22(3,4)21-25-20(26-28-21)19-15(2)24-12-17-14-27(11-8-18(17)19)13-16-6-9-23-10-7-16/h6-7,9-10,12H,5,8,11,13-14H2,1-4H3
• InChIKey: BIOYCUQETBPLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-5-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-[5-(1,1-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7866127
• LogD (pH = 7.4): 3.5171323
• Log P: 3.9756668
• 摩尔折射率: 121.5719 cm^3
• 极化性: 42.48865 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.12
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5