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

• ChemBase编号: 321115
• 分子式: C27H27N5O2S
• 平均质量: 485.60058
• 单一同位素质量: 485.18854613
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2Cc3c(c(CNC(=O)c4sccc4)c(nc3)C)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cccs1)C
• InChI: InChI=1S/C27H27N5O2S/c1-17-13-18(2)32(30-17)22-8-6-20(7-9-22)27(34)31-11-10-23-21(16-31)14-28-19(3)24(23)15-29-26(33)25-5-4-12-35-25/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,29,33)
• InChIKey: FFRYKCMVAWLYDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9056096
• LogD (pH = 7.4): 3.075029
• Log P: 3.0777185
• 摩尔折射率: 138.8671 cm^3
• 极化性: 51.94653 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: 4.08
• LOG S: -7.87
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5