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

• ChemBase编号: 467812
• 分子式: C22H23N5O3S2
• 平均质量: 469.57972
• 单一同位素质量: 469.12423162
• SMILES: c1(c(c2c(s1)nc(CN(Cc1cscc1)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(Cc1cscc1)C
• InChI: InChI=1S/C22H23N5O3S2/c1-13-9-17(27(3)25-13)20(28)24-18-16-6-5-15(11-26(2)10-14-7-8-31-12-14)23-21(16)32-19(18)22(29)30-4/h5-9,12H,10-11H2,1-4H3,(H,24,28)
• InChIKey: VUEXKXMQHCTIED-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(thiophen-3-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2,5-dimethylpyrazole-3-amido)-6-{[methyl(thiophen-3-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-6-{[methyl(3-thienylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.612787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3206158
• LogD (pH = 7.4): 3.7213893
• Log P: 3.8838766
• 摩尔折射率: 137.648 cm^3
• 极化性: 47.670868 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.0
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7