methyl 3-[2-(4-fluorophenyl)acetamido]-6-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 428007
• 分子式: C25H26FN5O3S
• 平均质量: 495.5690432
• 单一同位素质量: 495.17403894
• SMILES: c1(c(c2c(s1)nc(CN(CCc1cn(nc1)C)C)cc2)NC(=O)Cc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccc(cc1)F)ccc(n2)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C25H26FN5O3S/c1-30(11-10-17-13-27-31(2)14-17)15-19-8-9-20-22(23(25(33)34-3)35-24(20)28-19)29-21(32)12-16-4-6-18(26)7-5-16/h4-9,13-14H,10-12,15H2,1-3H3,(H,29,32)
• InChIKey: NBGFLQSFSFMOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(4-fluorophenyl)acetamido]-6-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-[2-(4-fluorophenyl)acetamido]-6-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(4-fluorophenyl)acetyl]amino}-6-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Log P: 4.4635916
• 摩尔折射率: 145.096 cm^3
• 极化性: 50.52852 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 11.160872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0998416
• LogD (pH = 7.4): 3.8486574

Provided by Chembridge

• Log P: 3.32
• LOG S: -5.69
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 1