methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(pyridin-4-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 509762
• 分子式: C23H29N3O4S2
• 平均质量: 475.62406
• 单一同位素质量: 475.15994842
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccncc1)C(=O)OC)S(=O)(=O)NCCC1=CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC1=CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O4S2/c1-30-22(27)21-19-10-14-26(15-18-7-11-24-12-8-18)16-20(19)31-23(21)32(28,29)25-13-9-17-5-3-2-4-6-17/h5,7-8,11-12,25H,2-4,6,9-10,13-16H2,1H3
• InChIKey: XZRDYHVFEJLQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(pyridin-4-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(pyridin-4-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(1-cyclohexen-1-yl)ethyl]amino}sulfonyl)-6-(4-pyridinylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.714198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.11909
• LogD (pH = 7.4): 3.2931259
• Log P: 3.4487116
• 摩尔折射率: 126.7687 cm^3
• 极化性: 49.29012 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.56
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7