methyl 5-{[(2-chloro-4,5-dimethoxyphenyl)methyl]amino}-3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 475002
• 分子式: C30H32ClN5O5
• 平均质量: 578.05858
• 单一同位素质量: 577.20919683
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1c(cc(c(c1)OC)OC)Cl)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1cc(OC)c(cc1Cl)OC
• InChI: InChI=1S/C30H32ClN5O5/c1-39-24-13-19(23(31)15-25(24)40-2)16-33-21-14-22-26(35-29(37)18-7-6-8-18)27(30(38)41-3)36(28(22)34-17-21)12-10-20-9-4-5-11-32-20/h4-5,9,11,13-15,17-18,33H,6-8,10,12,16H2,1-3H3,(H,35,37)
• InChIKey: RGEWPQAKWGCUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-chloro-4,5-dimethoxyphenyl)methyl]amino}-3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2-chloro-4,5-dimethoxyphenyl)methyl]amino}-3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-chloro-4,5-dimethoxybenzyl)amino]-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: 11.3018875
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.546232
• LogD (pH = 7.4): 4.7880316
• Log P: 4.7922654
• 摩尔折射率: 157.7734 cm^3
• 极化性: 59.81095 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.98
• LOG S: -8.28
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9