methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-{[(4-methylphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 608992
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1ccc(cc1)C)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1)C)NC(=O)CC(C)C
• InChI: InChI=1S/C25H32N4O4/c1-16(2)12-21(30)28-22-20-13-19(26-14-18-8-6-17(3)7-9-18)15-27-24(20)29(10-11-32-4)23(22)25(31)33-5/h6-9,13,15-16,26H,10-12,14H2,1-5H3,(H,28,30)
• InChIKey: XTFDDBBTCWELPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-{[(4-methylphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-{[(4-methylphenyl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-5-[(4-methylbenzyl)amino]-3-[(3-methylbutanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.375789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.344401
• LogD (pH = 7.4): 4.3523364
• Log P: 4.352483
• 摩尔折射率: 131.2703 cm^3
• 极化性: 49.283638 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 4.77
• LOG S: -7.08
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8