methyl 5-{[(3,5-dimethoxyphenyl)methyl]amino}-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 467898
• 分子式: C25H30N4O6
• 平均质量: 482.5289
• 单一同位素质量: 482.2165347
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1cc(cc(c1)OC)OC)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COc1cc(CNc2cnc3c(c2)c(NC(=O)C)c(n3CC2CCCO2)C(=O)OC)cc(c1)OC
• InChI: InChI=1S/C25H30N4O6/c1-15(30)28-22-21-10-17(26-12-16-8-19(32-2)11-20(9-16)33-3)13-27-24(21)29(23(22)25(31)34-4)14-18-6-5-7-35-18/h8-11,13,18,26H,5-7,12,14H2,1-4H3,(H,28,30)
• InChIKey: XFDHEGSCBXAOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,5-dimethoxyphenyl)methyl]amino}-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,5-dimethoxyphenyl)methyl]amino}-3-acetamido-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3,5-dimethoxybenzyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465218
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5491421
• LogD (pH = 7.4): 2.557022
• Log P: 2.5571597
• 摩尔折射率: 132.5902 cm^3
• 极化性: 50.021473 Å^3
• 极化表面积: 112.94 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: 8
• 质子供体: 2
• Log P: 3.28
• LOG S: -6.23
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 7