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

• ChemBase编号: 536426
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c1(nc(c2ncsc2)on1)c1c2c(CN(C(=O)NC(CC)C)CC2)cnc1C
• Canonical SMILES: CCC(NC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cscn1)C)C
• InChI: InChI=1S/C19H22N6O2S/c1-4-11(2)22-19(26)25-6-5-14-13(8-25)7-20-12(3)16(14)17-23-18(27-24-17)15-9-28-10-21-15/h7,9-11H,4-6,8H2,1-3H3,(H,22,26)
• InChIKey: KNXIJOOWTMTDIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.993663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5809627
• LogD (pH = 7.4): 2.6039314
• Log P: 2.6042328
• 摩尔折射率: 127.8461 cm^3
• 极化性: 41.045147 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: 1.71
• LOG S: -3.56
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4