N-{[3-methyl-7-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 426046
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: N1(C(=O)C2=NNC(=O)CC2)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C20H21N5O3S/c1-12-16(9-22-19(27)13-5-7-29-11-13)15-4-6-25(10-14(15)8-21-12)20(28)17-2-3-18(26)24-23-17/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,22,27)(H,24,26)
• InChIKey: SRVZCDXYXSLTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• 别名: N-({3-methyl-7-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.641953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26420093
• LogD (pH = 7.4): 0.4323
• Log P: 0.43499488
• 摩尔折射率: 108.8282 cm^3
• 极化性: 40.626873 Å^3
• 极化表面积: 103.76 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -5.49
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 4