methyl 3-(2,4-dimethylbenzamido)-6-{[(furan-2-ylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 449532
• 分子式: C25H25N3O4S
• 平均质量: 463.5487
• 单一同位素质量: 463.1565773
• SMILES: c1(c(c2c(s1)nc(CN(Cc1occc1)C)cc2)NC(=O)c1c(cc(cc1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(cc1C)C)ccc(n2)CN(Cc1ccco1)C
• InChI: InChI=1S/C25H25N3O4S/c1-15-7-9-19(16(2)12-15)23(29)27-21-20-10-8-17(13-28(3)14-18-6-5-11-32-18)26-24(20)33-22(21)25(30)31-4/h5-12H,13-14H2,1-4H3,(H,27,29)
• InChIKey: FPUDOPPGQQJTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,4-dimethylbenzamido)-6-{[(furan-2-ylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2,4-dimethylbenzamido)-6-{[(furan-2-ylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2,4-dimethylbenzoyl)amino]-6-{[(2-furylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.259851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4442935
• LogD (pH = 7.4): 5.624368
• Log P: 5.7112927
• 摩尔折射率: 129.6431 cm^3
• 极化性: 49.033745 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.9
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7