N-[2-(methylsulfanyl)phenyl]-7-(pyridine-4-amido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 701532
• 分子式: C23H22N4O2S
• 平均质量: 418.51138
• 单一同位素质量: 418.14634696
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1
• InChI: InChI=1S/C23H22N4O2S/c1-30-21-5-3-2-4-20(21)26-23(29)27-13-10-16-6-7-19(14-18(16)15-27)25-22(28)17-8-11-24-12-9-17/h2-9,11-12,14H,10,13,15H2,1H3,(H,25,28)(H,26,29)
• InChIKey: GQGVKZWGYLYENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)phenyl]-7-(pyridine-4-amido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-[2-(methylsulfanyl)phenyl]-7-(pyridine-4-amido)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-(isonicotinoylamino)-N-[2-(methylthio)phenyl]-3,4-dihydro-2(1H)-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.3667555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5913167
• LogD (pH = 7.4): 3.5915465
• Log P: 3.591554
• 摩尔折射率: 123.4488 cm^3
• 极化性: 45.483143 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -6.05
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3