N-[5-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl}methyl)thiophen-2-yl]acetamide

• ChemBase编号: 425723
• 分子式: C27H29N5O2S
• 平均质量: 487.61646
• 单一同位素质量: 487.20419619
• SMILES: c12c(n(c(=O)c(c1)c1cc(n3nc(cc3C)C)ccc1)C)CCN(C2)Cc1sc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1)cc(c(=O)n2C)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C27H29N5O2S/c1-17-12-18(2)32(29-17)22-7-5-6-20(13-22)24-14-21-15-31(11-10-25(21)30(4)27(24)34)16-23-8-9-26(35-23)28-19(3)33/h5-9,12-14H,10-11,15-16H2,1-4H3,(H,28,33)
• InChIKey: SZOOYFGICYHUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl}methyl)thiophen-2-yl]acetamide
• IUPAC传统名: N-[5-({3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl}methyl)thiophen-2-yl]acetamide
• 别名: N-(5-{[3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.175743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0890768
• LogD (pH = 7.4): 2.5671744
• Log P: 2.7714727
• 摩尔折射率: 142.7728 cm^3
• 极化性: 53.336872 Å^3
• 极化表面积: 70.47 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: 3.9
• LOG S: -6.39
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5