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

• ChemBase编号: 599872
• 分子式: C20H23N5O5S
• 平均质量: 445.49212
• 单一同位素质量: 445.14198986
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nonc1C)C)cc2)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CCCO1)ccc(n2)CN(Cc1nonc1C)C
• InChI: InChI=1S/C20H23N5O5S/c1-11-14(24-30-23-11)10-25(2)9-12-6-7-13-16(22-18(26)15-5-4-8-29-15)17(20(27)28-3)31-19(13)21-12/h6-7,15H,4-5,8-10H2,1-3H3,(H,22,26)
• InChIKey: MHCKKNCNQBFNRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.598704
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7701162
• LogD (pH = 7.4): 2.010957
• Log P: 2.0153484
• 摩尔折射率: 114.6789 cm^3
• 极化性: 43.400055 Å^3
• 极化表面积: 119.68 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: 9
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.16
• 极化表面积: 119.68 Å^2
• 可自由旋转的化学键: 7