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

• ChemBase编号: 447537
• 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)NCc1c(OC)cccc1)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COc1ccccc1CNc1cnc2c(c1)c(NC(=O)C1CC1)c(n2Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C28H28N4O4/c1-35-23-11-7-6-10-20(23)15-29-21-14-22-24(31-27(33)19-12-13-19)25(28(34)36-2)32(26(22)30-16-21)17-18-8-4-3-5-9-18/h3-11,14,16,19,29H,12-13,15,17H2,1-2H3,(H,31,33)
• InChIKey: SYJGRQWHTCBTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-3-cyclopropaneamido-5-{[(2-methoxyphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-3-cyclopropaneamido-5-{[(2-methoxyphenyl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-3-[(cyclopropylcarbonyl)amino]-5-[(2-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): 4.793115
• LogD (pH = 7.4): 4.800365
• Log P: 4.8005114
• 摩尔折射率: 139.8841 cm^3
• 极化性: 52.68303 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: -8.82
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8