N-({7-[4-(1H-imidazol-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 667489
• 分子式: C26H25N5O2S
• 平均质量: 471.574
• 单一同位素质量: 471.17289607
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)Cc2c(c(CNC(=O)c3sc(cc3)C)c(nc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C26H25N5O2S/c1-17-3-8-24(34-17)25(32)29-14-23-18(2)28-13-20-15-30(11-9-22(20)23)26(33)19-4-6-21(7-5-19)31-12-10-27-16-31/h3-8,10,12-13,16H,9,11,14-15H2,1-2H3,(H,29,32)
• InChIKey: WQIHHCQENWSVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(1H-imidazol-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-({7-[4-(imidazol-1-yl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-methylthiophene-2-carboxamide
• 别名: N-({7-[4-(1H-imidazol-1-yl)benzoyl]-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: 14.481924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4238613
• LogD (pH = 7.4): 3.0347722
• Log P: 3.0699937
• 摩尔折射率: 143.7689 cm^3
• 极化性: 50.19304 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -7.24
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5