N-methyl-5-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 832527
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)C1N(Cc3c(C1)cccc3)C)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C20H23N3O2S/c1-21-19(24)18-10-15-12-23(8-7-17(15)26-18)20(25)16-9-13-5-3-4-6-14(13)11-22(16)2/h3-6,10,16H,7-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: SOAJCMAFBWEENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.659174
• LogD (pH = 7.4): 2.023247
• Log P: 2.168879
• 摩尔折射率: 104.0375 cm^3
• 极化性: 39.27254 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2