methyl 6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-3-(1-phenylcyclopropaneamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 602083
• 分子式: C25H24N4O3S2
• 平均质量: 492.61306
• 单一同位素质量: 492.12898265
• SMILES: c1(c(c2c(s1)nc(CN(Cc1ncsc1)C)cc2)NC(=O)C1(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1(CC1)c1ccccc1)ccc(n2)CN(Cc1cscn1)C
• InChI: InChI=1S/C25H24N4O3S2/c1-29(13-18-14-33-15-26-18)12-17-8-9-19-20(21(23(30)32-2)34-22(19)27-17)28-24(31)25(10-11-25)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H,28,31)
• InChIKey: NNVNWAAMRPECPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-3-(1-phenylcyclopropaneamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-3-(1-phenylcyclopropaneamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-3-{[(1-phenylcyclopropyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.009758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7024646
• LogD (pH = 7.4): 4.9749427
• Log P: 4.979908
• 摩尔折射率: 133.1807 cm^3
• 极化性: 51.24281 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.99
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8