methyl 3-(3-fluorobenzamido)-6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 826430
• 分子式: C24H22FN3O3S2
• 平均质量: 483.5781832
• 单一同位素质量: 483.1086618
• SMILES: c1(c(c2c(s1)nc(CN(C(c1sccc1)C)C)cc2)NC(=O)c1cc(F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cccc(c1)F)ccc(n2)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C24H22FN3O3S2/c1-14(19-8-5-11-32-19)28(2)13-17-9-10-18-20(21(24(30)31-3)33-23(18)26-17)27-22(29)15-6-4-7-16(25)12-15/h4-12,14H,13H2,1-3H3,(H,27,29)
• InChIKey: UHMFBCAGFDSWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-fluorobenzamido)-6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(3-fluorobenzamido)-6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(3-fluorobenzoyl)amino]-6-({methyl[1-(2-thienyl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.922424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.06244
• LogD (pH = 7.4): 5.715759
• Log P: 6.0963616
• 摩尔折射率: 128.6949 cm^3
• 极化性: 48.825138 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.76
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7