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

• ChemBase编号: 664146
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: c1(c(c2c(s1)nc(CN(CC(=C)C)CC)cc2)NC(=O)c1n(nc(c1)C)C)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)c1cc(nn1C)C)C(=O)OC)CC(=C)C
• InChI: InChI=1S/C22H27N5O3S/c1-7-27(11-13(2)3)12-15-8-9-16-18(19(22(29)30-6)31-21(16)23-15)24-20(28)17-10-14(4)25-26(17)5/h8-10H,2,7,11-12H2,1,3-6H3,(H,24,28)
• InChIKey: OSGGADYNJUCFFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.613348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4462864
• LogD (pH = 7.4): 3.1737823
• Log P: 3.7103806
• 摩尔折射率: 134.1229 cm^3
• 极化性: 46.52204 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: 3.43
• LOG S: -4.55
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7