methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 435917
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCCC)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2CC1CCCO1)C(=O)OC
• InChI: InChI=1S/C24H28N4O4/c1-3-11-25-17-13-19-20(27-23(29)16-8-5-4-6-9-16)21(24(30)31-2)28(22(19)26-14-17)15-18-10-7-12-32-18/h4-6,8-9,13-14,18,25H,3,7,10-12,15H2,1-2H3,(H,27,29)
• InChIKey: YJDWFOWAOXFJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-(propylamino)-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.082726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8696856
• LogD (pH = 7.4): 3.8813822
• Log P: 3.8815339
• 摩尔折射率: 124.9943 cm^3
• 极化性: 46.7733 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.38
• LOG S: -6.68
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6