methyl 1-(2-methoxyethyl)-5-[(oxan-4-yl)amino]-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 362987
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCOCC1)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCOCC1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C25H30N4O5/c1-32-13-10-29-23(25(31)33-2)22(28-21(30)14-17-6-4-3-5-7-17)20-15-19(16-26-24(20)29)27-18-8-11-34-12-9-18/h3-7,15-16,18,27H,8-14H2,1-2H3,(H,28,30)
• InChIKey: PADRAKYBPJHQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-5-[(oxan-4-yl)amino]-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-5-(oxan-4-ylamino)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-5-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270284
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4687152
• LogD (pH = 7.4): 2.4778166
• Log P: 2.4779904
• 摩尔折射率: 131.0374 cm^3
• 极化性: 49.341293 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 2.54
• LOG S: -6.02
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8