2,2-dimethyl-1-{6-methyl-5-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one

• ChemBase编号: 402634
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(on1)c1ccncc1)c1c2c(CN(C(=O)C(C)(C)C)CC2)cnc1C
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccncc1)C
• InChI: InChI=1S/C21H23N5O2/c1-13-17(18-24-19(28-25-18)14-5-8-22-9-6-14)16-7-10-26(12-15(16)11-23-13)20(27)21(2,3)4/h5-6,8-9,11H,7,10,12H2,1-4H3
• InChIKey: UUAWLFDCVXTHBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-{6-methyl-5-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{6-methyl-5-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}propan-1-one
• 别名: 2-(2,2-dimethylpropanoyl)-6-methyl-5-[5-(4-pyridinyl)-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: 0
• LogD (pH = 5.5): 2.962401
• LogD (pH = 7.4): 2.9856975
• Log P: 2.9860032
• 摩尔折射率: 127.2904 cm^3
• 极化性: 41.177498 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.64
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3