methyl 3-benzamido-6-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 629547
• 分子式: C24H24N4O3S2
• 平均质量: 480.60236
• 单一同位素质量: 480.12898265
• SMILES: c1(c(c2c(s1)nc(CN(C(c1nc(cs1)C)C)C)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C24H24N4O3S2/c1-14-13-32-22(25-14)15(2)28(3)12-17-10-11-18-19(20(24(30)31-4)33-23(18)26-17)27-21(29)16-8-6-5-7-9-16/h5-11,13,15H,12H2,1-4H3,(H,27,29)
• InChIKey: HMHWGUAKDJTDMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-6-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-6-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-6-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.995291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3671546
• LogD (pH = 7.4): 5.035413
• Log P: 5.056297
• 摩尔折射率: 130.7906 cm^3
• 极化性: 50.02626 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.27
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7