methyl 6-{[methyl(2-phenylethyl)amino]methyl}-3-(2-methylbutanamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 378554
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: c1(c(c2c(s1)nc(CN(CCc1ccccc1)C)cc2)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c(sc2c1ccc(n2)CN(CCc1ccccc1)C)C(=O)OC)C
• InChI: InChI=1S/C24H29N3O3S/c1-5-16(2)22(28)26-20-19-12-11-18(25-23(19)31-21(20)24(29)30-4)15-27(3)14-13-17-9-7-6-8-10-17/h6-12,16H,5,13-15H2,1-4H3,(H,26,28)
• InChIKey: FBNOCQPHIBAHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[methyl(2-phenylethyl)amino]methyl}-3-(2-methylbutanamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[methyl(2-phenylethyl)amino]methyl}-3-(2-methylbutanamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-methylbutanoyl)amino]-6-{[methyl(2-phenylethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.196557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1464703
• LogD (pH = 7.4): 4.9200425
• Log P: 5.746781
• 摩尔折射率: 125.0567 cm^3
• 极化性: 48.194088 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -5.13
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8