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

• ChemBase编号: 682088
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(on1)c1ncccc1)c1c2c(CN(C(=O)NC(C)C)CC2)cnc1C
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccccn1)C)C
• InChI: InChI=1S/C20H22N6O2/c1-12(2)23-20(27)26-9-7-15-14(11-26)10-22-13(3)17(15)18-24-19(28-25-18)16-6-4-5-8-21-16/h4-6,8,10,12H,7,9,11H2,1-3H3,(H,23,27)
• InChIKey: ASBHALMPHLPURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(propan-2-yl)-5-[5-(pyridin-2-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-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: N-isopropyl-6-methyl-5-[5-(2-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: 14.948898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2996733
• LogD (pH = 7.4): 2.3226428
• Log P: 2.3229442
• 摩尔折射率: 125.9568 cm^3
• 极化性: 40.48645 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: 1.45
• LOG S: -3.2
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3