5-methyl-N-{[3-methyl-7-(3-phenylprop-2-ynoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 631300
• 分子式: C25H23N3O2S
• 平均质量: 429.53402
• 单一同位素质量: 429.15109799
• SMILES: N1(C(=O)C#Cc2ccccc2)Cc2c(c(CNC(=O)c3sc(cc3)C)c(nc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C25H23N3O2S/c1-17-8-10-23(31-17)25(30)27-15-22-18(2)26-14-20-16-28(13-12-21(20)22)24(29)11-9-19-6-4-3-5-7-19/h3-8,10,14H,12-13,15-16H2,1-2H3,(H,27,30)
• InChIKey: CLELCUMOJVDTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[3-methyl-7-(3-phenylprop-2-ynoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[3-methyl-7-(3-phenylprop-2-ynoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-carboxamide
• 别名: 5-methyl-N-{[3-methyl-7-(3-phenyl-2-propynoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.481921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6574557
• LogD (pH = 7.4): 3.8255324
• Log P: 3.8282044
• 摩尔折射率: 120.9546 cm^3
• 极化性: 45.898792 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -7.43
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5