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

• ChemBase编号: 447483
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: c1(c(c2c(s1)nc(CN(C(c1c(nn(c1C)C)C)C)C)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C26H29N5O3S/c1-15-21(17(3)31(5)29-15)16(2)30(4)14-19-12-13-20-22(23(26(33)34-6)35-25(20)27-19)28-24(32)18-10-8-7-9-11-18/h7-13,16H,14H2,1-6H3,(H,28,32)
• InChIKey: QQUIWKUGBYRKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-6-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-6-({methyl[1-(trimethylpyrazol-4-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-6-({methyl[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.9953375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2461052
• LogD (pH = 7.4): 4.6404424
• Log P: 4.7995696
• 摩尔折射率: 150.2332 cm^3
• 极化性: 52.57071 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: 3.36
• LOG S: -5.63
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7