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

• ChemBase编号: 519807
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(on1)c1cnccc1)c1c2c(CN(C(=O)NCCC)CC2)cnc1C
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H22N6O2/c1-3-7-22-20(27)26-9-6-16-15(12-26)11-23-13(2)17(16)18-24-19(28-25-18)14-5-4-8-21-10-14/h4-5,8,10-11H,3,6-7,9,12H2,1-2H3,(H,22,27)
• InChIKey: PVLZLXYGRKKLDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-propyl-5-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-propyl-5-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: 6-methyl-N-propyl-5-[5-(3-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: 15.047682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9908693
• LogD (pH = 7.4): 2.0181885
• Log P: 2.0185456
• 摩尔折射率: 126.434 cm^3
• 极化性: 40.47764 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4