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

• ChemBase编号: 431632
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: c1(c(c2c(s1)nc(CN(Cc1occc1)C)cc2)NC(=O)C1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CCCCC1)ccc(n2)CN(Cc1ccco1)C
• InChI: InChI=1S/C23H27N3O4S/c1-26(14-17-9-6-12-30-17)13-16-10-11-18-19(20(23(28)29-2)31-22(18)24-16)25-21(27)15-7-4-3-5-8-15/h6,9-12,15H,3-5,7-8,13-14H2,1-2H3,(H,25,27)
• InChIKey: JLDQYMWAUIIIBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6765366
• LogD (pH = 7.4): 4.8567977
• Log P: 4.9437776
• 摩尔折射率: 120.0924 cm^3
• 极化性: 46.2681 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.21
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7