N-({3-methyl-7-[2-(thiophen-2-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 380313
• 分子式: C21H21N5O3S
• 平均质量: 423.48814
• 单一同位素质量: 423.13651056
• SMILES: n1c(C(=O)NCc2c3c(CN(C(=O)Cc4sccc4)CC3)cnc2C)ccc(=O)[nH]1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc(=O)[nH]n1)C)Cc1cccs1
• InChI: InChI=1S/C21H21N5O3S/c1-13-17(11-23-21(29)18-4-5-19(27)25-24-18)16-6-7-26(12-14(16)10-22-13)20(28)9-15-3-2-8-30-15/h2-5,8,10H,6-7,9,11-12H2,1H3,(H,23,29)(H,25,27)
• InChIKey: ATTAKCASXDMEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(thiophen-2-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(thiophen-2-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-{[3-methyl-7-(2-thienylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 113.7337 cm^3
• 极化性: 42.406364 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.697154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50215954
• LogD (pH = 7.4): 0.6683926
• Log P: 0.67300165

Provided by Chembridge

• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -5.33