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

• ChemBase编号: 378139
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC1CCN(CC1)CC)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: CCN1CCC(CC1)Nc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC
• InChI: InChI=1S/C28H37N5O3/c1-5-32-13-11-21(12-14-32)30-22-16-23-25(31-24(34)15-20-9-7-6-8-10-20)26(28(35)36-4)33(18-19(2)3)27(23)29-17-22/h6-10,16-17,19,21,30H,5,11-15,18H2,1-4H3,(H,31,34)
• InChIKey: SSJRBUGEURKVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-ethyl-4-piperidinyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 5.16
• LOG S: -6.63
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6

JChem

• LogD (pH = 5.5): 0.97176737
• LogD (pH = 7.4): 2.5569558
• Log P: 4.191697
• 摩尔折射率: 145.4623 cm^3
• 极化性: 54.99134 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 11.274305
• 质子受体: 5
• 质子供体: 2