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

• ChemBase编号: 345821
• 分子式: C25H25N5O3S
• 平均质量: 475.5627
• 单一同位素质量: 475.16781069
• SMILES: c1(c(c2c(s1)nc(CN(Cc1ccc(n3nccc3)cc1)C)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CC1)ccc(n2)CN(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C25H25N5O3S/c1-29(14-16-4-9-19(10-5-16)30-13-3-12-26-30)15-18-8-11-20-21(28-23(31)17-6-7-17)22(25(32)33-2)34-24(20)27-18/h3-5,8-13,17H,6-7,14-15H2,1-2H3,(H,28,31)
• InChIKey: ZDQMTXPPAQDUFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.712887
• LogD (pH = 7.4): 4.3198986
• Log P: 4.6356435
• 摩尔折射率: 132.2602 cm^3
• 极化性: 50.934643 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.31
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8