methyl 6-{[methyl(thiophen-3-ylmethyl)amino]methyl}-3-(1-phenylcyclopropaneamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 842641
• 分子式: C26H25N3O3S2
• 平均质量: 491.625
• 单一同位素质量: 491.13373368
• SMILES: c1(c(c2c(s1)nc(CN(Cc1cscc1)C)cc2)NC(=O)C1(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1(CC1)c1ccccc1)ccc(n2)CN(Cc1cscc1)C
• InChI: InChI=1S/C26H25N3O3S2/c1-29(14-17-10-13-33-16-17)15-19-8-9-20-21(22(24(30)32-2)34-23(20)27-19)28-25(31)26(11-12-26)18-6-4-3-5-7-18/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,28,31)
• InChIKey: BFMAQYYJXMOLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[methyl(thiophen-3-ylmethyl)amino]methyl}-3-(1-phenylcyclopropaneamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[methyl(thiophen-3-ylmethyl)amino]methyl}-3-(1-phenylcyclopropaneamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[methyl(3-thienylmethyl)amino]methyl}-3-{[(1-phenylcyclopropyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.009806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4566174
• LogD (pH = 7.4): 5.8576636
• Log P: 6.0200853
• 摩尔折射率: 135.6003 cm^3
• 极化性: 52.104336 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.77
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8