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

• ChemBase编号: 372845
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NC1CCC1
• InChI: InChI=1S/C25H27N5O3/c1-15(31)28-22-20-12-18(29-17-6-5-7-17)14-27-24(20)30(23(22)25(32)33-2)11-10-16-13-26-21-9-4-3-8-19(16)21/h3-4,8-9,12-14,17,26,29H,5-7,10-11H2,1-2H3,(H,28,31)
• InChIKey: BMFHVANORFUMNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.7412157
• LogD (pH = 7.4): 3.7513034
• Log P: 3.7514696
• 摩尔折射率: 129.0628 cm^3
• 极化性: 49.38029 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.467032

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.58
• LOG S: -7.08
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 7