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

• ChemBase编号: 487747
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NC(CC)C)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C1CCC1)c(n2CCc1ccccn1)C(=O)OC)C
• InChI: InChI=1S/C25H31N5O3/c1-4-16(2)28-19-14-20-21(29-24(31)17-8-7-9-17)22(25(32)33-3)30(23(20)27-15-19)13-11-18-10-5-6-12-26-18/h5-6,10,12,14-17,28H,4,7-9,11,13H2,1-3H3,(H,29,31)
• InChIKey: HHEXYQHNFHWLPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.301893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8265426
• LogD (pH = 7.4): 4.0707297
• Log P: 4.0749955
• 摩尔折射率: 129.121 cm^3
• 极化性: 48.80933 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.46
• LOG S: -7.17
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8