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

• ChemBase编号: 705521
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCOCC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NC1CCOCC1
• InChI: InChI=1S/C26H29N5O4/c1-16(32)29-23-21-13-19(30-18-8-11-35-12-9-18)15-28-25(21)31(24(23)26(33)34-2)10-7-17-14-27-22-6-4-3-5-20(17)22/h3-6,13-15,18,27,30H,7-12H2,1-2H3,(H,29,32)
• InChIKey: HIQLJOYKHJMQGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4670315
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7928472
• LogD (pH = 7.4): 2.8023636
• Log P: 2.8025224
• 摩尔折射率: 135.7261 cm^3
• 极化性: 51.91266 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.3
• LOG S: -6.67
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 7