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

• ChemBase编号: 643389
• 分子式: C28H27N3O3S
• 平均质量: 485.59728
• 单一同位素质量: 485.17731274
• SMILES: c1(c(c2c(s1)nc(CN(Cc1ccccc1)C)cc2)NC(=O)C1(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1(CC1)c1ccccc1)ccc(n2)CN(Cc1ccccc1)C
• InChI: InChI=1S/C28H27N3O3S/c1-31(17-19-9-5-3-6-10-19)18-21-13-14-22-23(24(26(32)34-2)35-25(22)29-21)30-27(33)28(15-16-28)20-11-7-4-8-12-20/h3-14H,15-18H2,1-2H3,(H,30,33)
• InChIKey: WJSWRQZLEIWBKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0098715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.315822
• LogD (pH = 7.4): 5.923269
• Log P: 6.239643
• 摩尔折射率: 138.4945 cm^3
• 极化性: 53.450268 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: 4.68
• LOG S: -5.83
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8