methyl 3-(furan-2-amido)-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 568881
• 分子式: C21H23N3O4S
• 平均质量: 413.49002
• 单一同位素质量: 413.14092723
• SMILES: c1(c(c2c(s1)nc(CN1CCC(CC1)C)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccco1)ccc(n2)CN1CCC(CC1)C
• InChI: InChI=1S/C21H23N3O4S/c1-13-7-9-24(10-8-13)12-14-5-6-15-17(23-19(25)16-4-3-11-28-16)18(21(26)27-2)29-20(15)22-14/h3-6,11,13H,7-10,12H2,1-2H3,(H,23,25)
• InChIKey: OYESHVCMXCYJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-6-[(4-methyl-1-piperidinyl)methyl]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.495136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1702225
• LogD (pH = 7.4): 3.743716
• Log P: 3.8685303
• 摩尔折射率: 111.6387 cm^3
• 极化性: 42.583344 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.95
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5