methyl 3-(2-cyclopentylacetamido)-6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 432378
• 分子式: C22H27N5O4S
• 平均质量: 457.54588
• 单一同位素质量: 457.17837537
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nonc1C)C)cc2)NC(=O)CC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)CC1CCCC1)ccc(n2)CN(Cc1nonc1C)C
• InChI: InChI=1S/C22H27N5O4S/c1-13-17(26-31-25-13)12-27(2)11-15-8-9-16-19(20(22(29)30-3)32-21(16)23-15)24-18(28)10-14-6-4-5-7-14/h8-9,14H,4-7,10-12H2,1-3H3,(H,24,28)
• InChIKey: YQZGMVKERYCVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-cyclopentylacetamido)-6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-cyclopentylacetamido)-6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclopentylacetyl)amino]-6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.262116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1839721
• LogD (pH = 7.4): 3.4250631
• Log P: 3.4292512
• 摩尔折射率: 122.1155 cm^3
• 极化性: 46.327286 Å^3
• 极化表面积: 110.45 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: 8
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.79
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 8