methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(thiophen-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 541639
• 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(NCc1cscc1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NCc1cscc1
• InChI: InChI=1S/C25H26N4O4S/c1-16(30)28-22-21-12-19(26-13-18-9-11-34-15-18)14-27-24(21)29(23(22)25(31)33-3)10-8-17-4-6-20(32-2)7-5-17/h4-7,9,11-12,14-15,26H,8,10,13H2,1-3H3,(H,28,30)
• InChIKey: BVNVNKQGMCOQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(thiophen-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(thiophen-3-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-thienylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• 摩尔折射率: 134.3457 cm^3
• 极化性: 50.158802 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 11.46703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.081484
• LogD (pH = 7.4): 4.089677
• Log P: 4.089818

Provided by Chembridge

• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 4.69
• LOG S: -7.21