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

• ChemBase编号: 406110
• 分子式: C25H26N4O6
• 平均质量: 478.49714
• 单一同位素质量: 478.18523457
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc(OC)ccc1)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1cccc(c1)OC)NC(=O)c1ccco1
• InChI: InChI=1S/C25H26N4O6/c1-32-11-9-29-22(25(31)34-3)21(28-24(30)20-8-5-10-35-20)19-13-17(15-27-23(19)29)26-14-16-6-4-7-18(12-16)33-2/h4-8,10,12-13,15,26H,9,11,14H2,1-3H3,(H,28,30)
• InChIKey: PTOZUGTWAWXQDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.1635554
• Log P: 3.1636875
• 摩尔折射率: 131.9772 cm^3
• 极化性: 49.152195 Å^3
• 极化表面积: 116.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 11.539461
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1557105

Provided by Chembridge

• Log P: 3.4
• LOG S: -6.0
• 极化表面积: 116.85 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 8
• 质子供体: 2