methyl 3-cyclobutaneamido-5-(cycloheptylamino)-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 572058
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NC1CCCCCC1)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NC1CCCCCC1
• InChI: InChI=1S/C28H35N5O3/c1-36-28(35)25-24(32-27(34)19-9-8-10-19)23-17-22(31-21-12-4-2-3-5-13-21)18-30-26(23)33(25)16-14-20-11-6-7-15-29-20/h6-7,11,15,17-19,21,31H,2-5,8-10,12-14,16H2,1H3,(H,32,34)
• InChIKey: ULMDABGWEJVMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-(cycloheptylamino)-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclobutaneamido-5-(cycloheptylamino)-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-(cycloheptylamino)-1-[2-(2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.301892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.774928
• LogD (pH = 7.4): 5.0186696
• Log P: 5.0229297
• 摩尔折射率: 141.0448 cm^3
• 极化性: 53.60391 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.68
• LOG S: -8.13
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8