methyl 1-benzyl-3-cyclopropaneamido-5-[(2-ethylbutyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 330714
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCC(CC)CC)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: CCC(CNc1cnc2c(c1)c(NC(=O)C1CC1)c(n2Cc1ccccc1)C(=O)OC)CC
• InChI: InChI=1S/C26H32N4O3/c1-4-17(5-2)14-27-20-13-21-22(29-25(31)19-11-12-19)23(26(32)33-3)30(24(21)28-15-20)16-18-9-7-6-8-10-18/h6-10,13,15,17,19,27H,4-5,11-12,14,16H2,1-3H3,(H,29,31)
• InChIKey: YFEVPQTXQQNSBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.298062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.3562565
• LogD (pH = 7.4): 5.3669586
• Log P: 5.36715
• 摩尔折射率: 131.7545 cm^3
• 极化性: 49.781567 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.22
• LOG S: -8.73
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8