N-tert-butyl-6-methyl-5-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 575544
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nc(on1)c1ccncc1)c1c2c(CN(C(=O)NC(C)(C)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1ccncc1)C)NC(C)(C)C
• InChI: InChI=1S/C21H24N6O2/c1-13-17(18-24-19(29-26-18)14-5-8-22-9-6-14)16-7-10-27(12-15(16)11-23-13)20(28)25-21(2,3)4/h5-6,8-9,11H,7,10,12H2,1-4H3,(H,25,28)
• InChIKey: UEELTZUPVUJWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-6-methyl-5-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: N-tert-butyl-6-methyl-5-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: N-(tert-butyl)-6-methyl-5-[5-(4-pyridinyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.906178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.067186
• LogD (pH = 7.4): 2.0904663
• Log P: 2.0907717
• 摩尔折射率: 130.967 cm^3
• 极化性: 42.31611 Å^3
• 极化表面积: 97.04 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: 1
• Log P: 1.56
• LOG S: -3.39
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3