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

• ChemBase编号: 485418
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1sc3c(c1)cccc3)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CC1CCCO1)ncc(c2)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H26N4O4S/c1-15(30)28-22-20-11-17(26-13-19-10-16-6-3-4-8-21(16)34-19)12-27-24(20)29(23(22)25(31)32-2)14-18-7-5-9-33-18/h3-4,6,8,10-12,18,26H,5,7,9,13-14H2,1-2H3,(H,28,30)
• InChIKey: GFWMVQGJHLUYKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.8809664
• 摩尔折射率: 132.788 cm^3
• 极化性: 51.115074 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.465215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8739357
• LogD (pH = 7.4): 3.8808415

Provided by Chembridge

• Log P: 4.31
• LOG S: -7.6
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2