methyl 1-methyl-3-(3-phenylpropanamido)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 329167
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCn1nccc1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NC(CCn1cccn1)C
• InChI: InChI=1S/C26H30N6O3/c1-18(12-15-32-14-7-13-28-32)29-20-16-21-23(24(26(34)35-3)31(2)25(21)27-17-20)30-22(33)11-10-19-8-5-4-6-9-19/h4-9,13-14,16-18,29H,10-12,15H2,1-3H3,(H,30,33)
• InChIKey: TYNQVNCYJJMSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-3-(3-phenylpropanamido)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-methyl-3-(3-phenylpropanamido)-5-{[4-(pyrazol-1-yl)butan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-methyl-5-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.379023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.703009
• LogD (pH = 7.4): 3.7142746
• Log P: 3.7144642
• 摩尔折射率: 148.396 cm^3
• 极化性: 51.311188 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.49
• LOG S: -7.86
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 10