methyl 3-cyclobutaneamido-6-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 833170
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: c1(c(c2c(s1)nc(CN(CCOc1ccc(cc1)C)C)cc2)NC(=O)C1CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CCC1)ccc(n2)CN(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C25H29N3O4S/c1-16-7-10-19(11-8-16)32-14-13-28(2)15-18-9-12-20-21(27-23(29)17-5-4-6-17)22(25(30)31-3)33-24(20)26-18/h7-12,17H,4-6,13-15H2,1-3H3,(H,27,29)
• InChIKey: CXWMUQGKJVBEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-6-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclobutaneamido-6-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-6-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.189842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5148156
• LogD (pH = 7.4): 5.117053
• Log P: 5.4273915
• 摩尔折射率: 129.4803 cm^3
• 极化性: 49.99144 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.29
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9