methyl 3-cyclopropaneamido-6-({methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 560229
• 分子式: C25H24N4O3S2
• 平均质量: 492.61306
• 单一同位素质量: 492.12898265
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nc(cs1)c1ccccc1)C)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CC1)ccc(n2)CN(Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C25H24N4O3S2/c1-29(13-20-27-19(14-33-20)15-6-4-3-5-7-15)12-17-10-11-18-21(28-23(30)16-8-9-16)22(25(31)32-2)34-24(18)26-17/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3,(H,28,30)
• InChIKey: YYTCKJZQJQBROI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclopropaneamido-6-({methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclopropaneamido-6-({methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclopropylcarbonyl)amino]-6-({methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.189755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6907134
• LogD (pH = 7.4): 5.297578
• Log P: 5.31486
• 摩尔折射率: 133.1981 cm^3
• 极化性: 52.582188 Å^3
• 极化表面积: 84.42 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: 6
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.64
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8