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

• ChemBase编号: 330051
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(c(c2c(s1)nc(CN(CC(=C)C)CC)cc2)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)Cc1ccccc1)C(=O)OC)CC(=C)C
• InChI: InChI=1S/C24H27N3O3S/c1-5-27(14-16(2)3)15-18-11-12-19-21(22(24(29)30-4)31-23(19)25-18)26-20(28)13-17-9-7-6-8-10-17/h6-12H,2,5,13-15H2,1,3-4H3,(H,26,28)
• InChIKey: KVQSVHFQYQJGHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-3-[(phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.160821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9469426
• LogD (pH = 7.4): 4.674641
• Log P: 5.2113147
• 摩尔折射率: 124.8019 cm^3
• 极化性: 48.027943 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: 4.66
• LOG S: -4.83
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8