methyl 3-benzamido-6-{[cyclohexyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 415475
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(c(c2c(s1)nc(CN(C1CCCCC1)C)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN(C1CCCCC1)C
• InChI: InChI=1S/C24H27N3O3S/c1-27(18-11-7-4-8-12-18)15-17-13-14-19-20(21(24(29)30-2)31-23(19)25-17)26-22(28)16-9-5-3-6-10-16/h3,5-6,9-10,13-14,18H,4,7-8,11-12,15H2,1-2H3,(H,26,28)
• InChIKey: MLRZSESKGUZPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-6-{[cyclohexyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-6-{[cyclohexyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-6-{[cyclohexyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.9973545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7133276
• LogD (pH = 7.4): 4.433929
• Log P: 5.699001
• 摩尔折射率: 123.5714 cm^3
• 极化性: 47.51867 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.12
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6