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

• ChemBase编号: 580842
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cscc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccsc1
• InChI: InChI=1S/C26H26N4O4S/c1-33-26(32)23-22(29-25(31)18-6-3-2-4-7-18)21-12-19(27-13-17-9-11-35-16-17)14-28-24(21)30(23)15-20-8-5-10-34-20/h2-4,6-7,9,11-12,14,16,20,27H,5,8,10,13,15H2,1H3,(H,29,31)
• InChIKey: UOISKFDBXJEDJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4992337
• LogD (pH = 7.4): 4.507018
• Log P: 4.5071187
• 摩尔折射率: 137.4401 cm^3
• 极化性: 51.342278 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: 4.41
• LOG S: -7.72
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8