methyl 6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 406908
• 分子式: C22H25N3O3S2
• 平均质量: 443.5822
• 单一同位素质量: 443.13373368
• SMILES: c1(c(c2c(s1)nc(CN(CC(=C)C)CC)cc2)NC(=O)c1sc(cc1)C)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)c1ccc(s1)C)C(=O)OC)CC(=C)C
• InChI: InChI=1S/C22H25N3O3S2/c1-6-25(11-13(2)3)12-15-8-9-16-18(19(22(27)28-5)30-21(16)23-15)24-20(26)17-10-7-14(4)29-17/h7-10H,2,6,11-12H2,1,3-5H3,(H,24,26)
• InChIKey: BNIJQZYMPXRMCX-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-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-3-{[(5-methyl-2-thienyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.523224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5259538
• LogD (pH = 7.4): 5.2503724
• Log P: 5.6544967
• 摩尔折射率: 122.6967 cm^3
• 极化性: 46.6106 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: 4.81
• LOG S: -5.1
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7