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

• ChemBase编号: 369039
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(COC)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COCC(Nc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC)C
• InChI: InChI=1S/C25H32N4O4/c1-16(2)14-29-23(25(31)33-5)22(28-21(30)11-18-9-7-6-8-10-18)20-12-19(13-26-24(20)29)27-17(3)15-32-4/h6-10,12-13,16-17,27H,11,14-15H2,1-5H3,(H,28,30)
• InChIKey: STNBWSOLBZOKJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.17004
• LogD (pH = 7.4): 4.17753
• Log P: 4.1776824
• 摩尔折射率: 130.7249 cm^3
• 极化性: 49.36153 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.74
• LOG S: -6.68
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8