methyl 6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-3-(1,3-dimethyl-1H-pyrazole-5-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 603768
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c1(c(c2c(s1)nc(CN1C3CC(C1)CC3)cc2)NC(=O)c1n(nc(c1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cc(nn1C)C)ccc(n2)CN1CC2CC1CC2
• InChI: InChI=1S/C22H25N5O3S/c1-12-8-17(26(2)25-12)20(28)24-18-16-7-5-14(11-27-10-13-4-6-15(27)9-13)23-21(16)31-19(18)22(29)30-3/h5,7-8,13,15H,4,6,9-11H2,1-3H3,(H,24,28)
• InChIKey: UNYUJMVHZBYUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-3-(1,3-dimethyl-1H-pyrazole-5-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-3-(2,5-dimethylpyrazole-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-(2-azabicyclo[2.2.1]hept-2-ylmethyl)-3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.613114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0855674
• LogD (pH = 7.4): 2.7626584
• Log P: 3.1805346
• 摩尔折射率: 130.4818 cm^3
• 极化性: 45.32511 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.58
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5