methyl 6-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}-3-cyclopropaneamidothieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 619845
• 分子式: C24H23N3O3S2
• 平均质量: 465.58772
• 单一同位素质量: 465.11808361
• SMILES: c1(c(c2c(s1)nc(CN(Cc1sc3c(c1)cccc3)C)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CC1)ccc(n2)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C24H23N3O3S2/c1-27(13-17-11-15-5-3-4-6-19(15)31-17)12-16-9-10-18-20(26-22(28)14-7-8-14)21(24(29)30-2)32-23(18)25-16/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,26,28)
• InChIKey: DEXJNBGDUZWONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}-3-cyclopropaneamidothieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}-3-cyclopropaneamidothieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[(1-benzothien-2-ylmethyl)(methyl)amino]methyl}-3-[(cyclopropylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.189872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.448723
• LogD (pH = 7.4): 5.131036
• Log P: 5.558289
• 摩尔折射率: 127.0227 cm^3
• 极化性: 50.0213 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: 4.18
• LOG S: -5.47
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7