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

• ChemBase编号: 607494
• 分子式: C27H31N5O5
• 平均质量: 505.56554
• 单一同位素质量: 505.23251912
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC1CCOCC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCOCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N5O5/c1-35-16-23(33)31-24-21-13-19(30-18-8-11-37-12-9-18)15-29-26(21)32(25(24)27(34)36-2)10-7-17-14-28-22-6-4-3-5-20(17)22/h3-6,13-15,18,28,30H,7-12,16H2,1-2H3,(H,31,33)
• InChIKey: WHIJEBCMBFMDHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759669
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6187713
• LogD (pH = 7.4): 2.6280978
• Log P: 2.628401
• 摩尔折射率: 142.1795 cm^3
• 极化性: 54.4505 Å^3
• 极化表面积: 119.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.95
• LOG S: -6.41
• 极化表面积: 119.5 Å^2
• 可自由旋转的化学键: 8