methyl 6-{[butyl(methyl)amino]methyl}-3-(2-chloro-6-fluorobenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 693865
• 分子式: C22H23ClFN3O3S
• 平均质量: 463.9527232
• 单一同位素质量: 463.11326851
• SMILES: c1(c(c2c(s1)nc(CN(CCCC)C)cc2)NC(=O)c1c(Cl)cccc1F)C(=O)OC
• Canonical SMILES: CCCCN(Cc1ccc2c(n1)sc(c2NC(=O)c1c(F)cccc1Cl)C(=O)OC)C
• InChI: InChI=1S/C22H23ClFN3O3S/c1-4-5-11-27(2)12-13-9-10-14-18(19(22(29)30-3)31-21(14)25-13)26-20(28)17-15(23)7-6-8-16(17)24/h6-10H,4-5,11-12H2,1-3H3,(H,26,28)
• InChIKey: DZMNNIOQXYJERW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[butyl(methyl)amino]methyl}-3-(2-chloro-6-fluorobenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[butyl(methyl)amino]methyl}-3-(2-chloro-6-fluorobenzamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[butyl(methyl)amino]methyl}-3-[(2-chloro-6-fluorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.725938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3791444
• LogD (pH = 7.4): 5.1253967
• Log P: 5.4919405
• 摩尔折射率: 121.452 cm^3
• 极化性: 46.175568 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.98
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6