methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-6-{[methyl(2-phenylethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 352792
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(c(c2c(s1)nc(CN(CCc1ccccc1)C)cc2)NC(=O)c1n(nc(c1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cc(nn1C)C)ccc(n2)CN(CCc1ccccc1)C
• InChI: InChI=1S/C25H27N5O3S/c1-16-14-20(30(3)28-16)23(31)27-21-19-11-10-18(26-24(19)34-22(21)25(32)33-4)15-29(2)13-12-17-8-6-5-7-9-17/h5-11,14H,12-13,15H2,1-4H3,(H,27,31)
• InChIKey: UHZSKLNUTKIFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-6-{[methyl(2-phenylethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2,5-dimethylpyrazole-3-amido)-6-{[methyl(2-phenylethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-6-{[methyl(2-phenylethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.614291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7920438
• LogD (pH = 7.4): 3.5654833
• Log P: 4.3920956
• 摩尔折射率: 145.2972 cm^3
• 极化性: 50.747387 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.76
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8