5-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 825319
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H28N2O2S/c1-21(2,25)10-8-15-4-6-16(7-5-15)13-23-11-9-18-17(14-23)12-19(26-18)20(24)22-3/h4-7,12,25H,8-11,13-14H2,1-3H3,(H,22,24)
• InChIKey: UVIOYXITFJZIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[4-(3-hydroxy-3-methylbutyl)benzyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.19532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7746342
• LogD (pH = 7.4): 3.2551582
• Log P: 3.4616733
• 摩尔折射率: 108.5113 cm^3
• 极化性: 41.088875 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6