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

• ChemBase编号: 515255
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: N1(C(=O)C#CC)Cc2c(c(CNC(=O)c3sc(cc3)C)c(nc2)C)CC1
• Canonical SMILES: CC#CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C20H21N3O2S/c1-4-5-19(24)23-9-8-16-15(12-23)10-21-14(3)17(16)11-22-20(25)18-7-6-13(2)26-18/h6-7,10H,8-9,11-12H2,1-3H3,(H,22,25)
• InChIKey: JRCMMLJHJREJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(but-2-ynoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[7-(but-2-ynoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-methylthiophene-2-carboxamide
• 别名: N-{[7-(2-butynoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-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): 2.5236518
• LogD (pH = 7.4): 2.6917284
• Log P: 2.6944003
• 摩尔折射率: 103.7911 cm^3
• 极化性: 38.17591 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -6.05
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4