methyl 3-[(2E)-3-(4-fluorophenyl)prop-2-enamido]-6-{[methyl(propan-2-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 696122
• 分子式: C23H24FN3O3S
• 平均质量: 441.5183632
• 单一同位素质量: 441.15224086
• SMILES: c1(c(c2c(s1)nc(CN(C(C)C)C)cc2)NC(=O)/C=C/c1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)/C=C/c1ccc(cc1)F)ccc(n2)CN(C(C)C)C
• InChI: InChI=1S/C23H24FN3O3S/c1-14(2)27(3)13-17-10-11-18-20(21(23(29)30-4)31-22(18)25-17)26-19(28)12-7-15-5-8-16(24)9-6-15/h5-12,14H,13H2,1-4H3,(H,26,28)/b12-7+
• InChIKey: WYFWUWYFRQQOLQ-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(4-fluorophenyl)prop-2-enamido]-6-{[methyl(propan-2-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-[(2E)-3-(4-fluorophenyl)prop-2-enamido]-6-{[isopropyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(2E)-3-(4-fluorophenyl)-2-propenoyl]amino}-6-{[isopropyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.432683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.731609
• LogD (pH = 7.4): 4.5048804
• Log P: 5.3210726
• 摩尔折射率: 121.6867 cm^3
• 极化性: 45.9306 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 4.91
• LOG S: -5.21
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6