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

• ChemBase编号: 497634
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(nc(on1)c1cnncc1)c1c2c(CN(C(=O)NC(C)C)CC2)cnc1C
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccnnc1)C)C
• InChI: InChI=1S/C19H21N7O2/c1-11(2)23-19(27)26-7-5-15-14(10-26)8-20-12(3)16(15)17-24-18(28-25-17)13-4-6-21-22-9-13/h4,6,8-9,11H,5,7,10H2,1-3H3,(H,23,27)
• InChIKey: DPLCRTOBGUHVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(propan-2-yl)-5-[5-(pyridazin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: N-isopropyl-6-methyl-5-[5-(pyridazin-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: N-isopropyl-6-methyl-5-[5-(4-pyridazinyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.949257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7768866
• LogD (pH = 7.4): 0.79990935
• Log P: 0.8002114
• 摩尔折射率: 126.1921 cm^3
• 极化性: 39.61147 Å^3
• 极化表面积: 109.93 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: 7
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.21
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 3