methyl 5-({[5-(methoxymethyl)furan-2-yl]methyl}amino)-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 644218
• 分子式: C26H34N4O6
• 平均质量: 498.57136
• 单一同位素质量: 498.24783483
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1oc(cc1)COC)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: COCc1ccc(o1)CNc1cnc2c(c1)c(NC(=O)C(CC)C)c(n2CC1CCCO1)C(=O)OC
• InChI: InChI=1S/C26H34N4O6/c1-5-16(2)25(31)29-22-21-11-17(27-13-18-8-9-20(36-18)15-33-3)12-28-24(21)30(23(22)26(32)34-4)14-19-7-6-10-35-19/h8-9,11-12,16,19,27H,5-7,10,13-15H2,1-4H3,(H,29,31)
• InChIKey: GUIGMVJKDKNNEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({[5-(methoxymethyl)furan-2-yl]methyl}amino)-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-({[5-(methoxymethyl)furan-2-yl]methyl}amino)-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-({[5-(methoxymethyl)-2-furyl]methyl}amino)-3-[(2-methylbutanoyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.306811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4107587
• LogD (pH = 7.4): 3.416492
• Log P: 3.4166176
• 摩尔折射率: 137.3017 cm^3
• 极化性: 51.75422 Å^3
• 极化表面积: 116.85 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.6
• LOG S: -6.75
• 极化表面积: 116.85 Å^2
• 可自由旋转的化学键: 9