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

• ChemBase编号: 668910
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(nc(on1)c1nccnc1)c1c2c(CN(C(=O)NCCC)CC2)cnc1C
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cnccn1)C
• InChI: InChI=1S/C19H21N7O2/c1-3-5-22-19(27)26-8-4-14-13(11-26)9-23-12(2)16(14)17-24-18(28-25-17)15-10-20-6-7-21-15/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,22,27)
• InChIKey: IPYTUDOOXGNHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-propyl-5-[5-(pyrazin-2-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-(pyrazin-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: 6-methyl-N-propyl-5-[5-(2-pyrazinyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.047222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1486286
• LogD (pH = 7.4): 1.1715903
• Log P: 1.1718916
• 摩尔折射率: 123.9051 cm^3
• 极化性: 39.61317 Å^3
• 极化表面积: 109.93 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: 7
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.56
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 4