methyl 3-acetamido-5-[(furan-2-ylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 628677
• 分子式: C26H25N5O4
• 平均质量: 471.5078
• 单一同位素质量: 471.19065431
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1occc1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NCc1ccco1
• InChI: InChI=1S/C26H25N5O4/c1-16(32)30-23-21-12-18(27-15-19-6-5-11-35-19)14-29-25(21)31(24(23)26(33)34-2)10-9-17-13-28-22-8-4-3-7-20(17)22/h3-8,11-14,27-28H,9-10,15H2,1-2H3,(H,30,32)
• InChIKey: PCNPLDSLMNSXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-[(furan-2-ylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-[(furan-2-ylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(2-furylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.46702
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.619906
• LogD (pH = 7.4): 3.6259427
• Log P: 3.6260562
• 摩尔折射率: 134.2541 cm^3
• 极化性: 51.038383 Å^3
• 极化表面积: 114.18 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: 3
• Log P: 4.29
• LOG S: -6.99
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 8