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

• ChemBase编号: 587536
• 分子式: C25H28N6O4
• 平均质量: 476.52762
• 单一同位素质量: 476.21720341
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCn1nccc1)C)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(CCn1cccn1)C
• InChI: InChI=1S/C25H28N6O4/c1-16(10-13-31-12-5-11-27-31)28-18-14-20-21(22(25(33)35-4)30(2)23(20)26-15-18)29-24(32)17-6-8-19(34-3)9-7-17/h5-9,11-12,14-16,28H,10,13H2,1-4H3,(H,29,32)
• InChIKey: BLOIDFCXRHHDPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780894
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1206887
• LogD (pH = 7.4): 3.1319134
• Log P: 3.1320589
• 摩尔折射率: 146.2068 cm^3
• 极化性: 50.136177 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.96
• LOG S: -6.89
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 8