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

• ChemBase编号: 487005
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1cc(OC)ccc1)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)CNc1cnc2c(c1)c(NC(=O)C1CC1)c(n2Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C28H28N4O4/c1-35-22-10-6-9-19(13-22)15-29-21-14-23-24(31-27(33)20-11-12-20)25(28(34)36-2)32(26(23)30-16-21)17-18-7-4-3-5-8-18/h3-10,13-14,16,20,29H,11-12,15,17H2,1-2H3,(H,31,33)
• InChIKey: XPNLDPAPTQMOOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.298044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.7928658
• LogD (pH = 7.4): 4.8003616
• Log P: 4.8005114
• 摩尔折射率: 139.8841 cm^3
• 极化性: 52.682823 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 5.07
• LOG S: -8.67
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8