N-{[7-(2-ethylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 357359
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)C(CC)CC)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1scnc1)C)CC
• InChI: InChI=1S/C20H26N4O2S/c1-4-14(5-2)20(26)24-7-6-16-15(11-24)8-22-13(3)17(16)9-23-19(25)18-10-21-12-27-18/h8,10,12,14H,4-7,9,11H2,1-3H3,(H,23,25)
• InChIKey: IVRXFPITKQEEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-ethylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-(2-ethylbutanoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-{[7-(2-ethylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.54019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6469809
• LogD (pH = 7.4): 1.8151281
• Log P: 1.8178043
• 摩尔折射率: 106.5997 cm^3
• 极化性: 40.32796 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.52
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4