methyl 1-benzyl-3-cyclopropaneamido-5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 533618
• 分子式: C29H30N4O5
• 平均质量: 514.5723
• 单一同位素质量: 514.22162008
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1cc(OCCO)ccc1)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: OCCOc1cccc(c1)CNc1cnc2c(c1)c(NC(=O)C1CC1)c(n2Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C29H30N4O5/c1-37-29(36)26-25(32-28(35)21-10-11-21)24-15-22(30-16-20-8-5-9-23(14-20)38-13-12-34)17-31-27(24)33(26)18-19-6-3-2-4-7-19/h2-9,14-15,17,21,30,34H,10-13,16,18H2,1H3,(H,32,35)
• InChIKey: WVQOQUCACMREHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-3-cyclopropaneamido-5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-3-cyclopropaneamido-5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-3-[(cyclopropylcarbonyl)amino]-5-{[3-(2-hydroxyethoxy)benzyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.2979765
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.1027637
• LogD (pH = 7.4): 4.11026
• Log P: 4.1104093
• 摩尔折射率: 146.1764 cm^3
• 极化性: 55.148766 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.2
• LOG S: -8.5
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 11