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

• ChemBase编号: 379647
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: N1(C(=O)C(=O)C(CC)C)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: CCC(C(=O)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccsc1)C)C
• InChI: InChI=1S/C21H25N3O3S/c1-4-13(2)19(25)21(27)24-7-5-17-16(11-24)9-22-14(3)18(17)10-23-20(26)15-6-8-28-12-15/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3,(H,23,26)
• InChIKey: KYKAHQPGQDVDAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4808733
• LogD (pH = 7.4): 2.6489923
• Log P: 2.651665
• 摩尔折射率: 109.458 cm^3
• 极化性: 41.276848 Å^3
• 极化表面积: 79.37 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: 1.74
• LOG S: -5.29
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5