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

• ChemBase编号: 548149
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4n[nH]c(=O)cc4)c(nc3)C)CC2)scc2c1CCCC2
• Canonical SMILES: O=c1ccc(n[nH]1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C24H25N5O3S/c1-14-19(11-26-23(31)20-6-7-21(30)28-27-20)17-8-9-29(12-16(17)10-25-14)24(32)22-18-5-3-2-4-15(18)13-33-22/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,26,31)(H,28,30)
• InChIKey: ORDPJFQFLYAJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-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-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-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

• Acid pKa: 9.697109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9742733
• LogD (pH = 7.4): 2.1404817
• Log P: 2.1450906
• 摩尔折射率: 127.1645 cm^3
• 极化性: 46.832626 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: 1.6
• LOG S: -6.73
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4