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

• ChemBase编号: 726642
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(C(=O)OC)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C(Nc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC)C
• InChI: InChI=1S/C25H30N4O5/c1-15(2)14-29-22(25(32)34-5)21(28-20(30)11-17-9-7-6-8-10-17)19-12-18(13-26-23(19)29)27-16(3)24(31)33-4/h6-10,12-13,15-16,27H,11,14H2,1-5H3,(H,28,30)
• InChIKey: LNPQFZQCTPIWDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.27087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9994183
• LogD (pH = 7.4): 4.000653
• Log P: 4.000725
• 摩尔折射率: 130.6102 cm^3
• 极化性: 49.441647 Å^3
• 极化表面积: 111.55 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: 7
• 质子供体: 2
• Log P: 4.86
• LOG S: -6.97
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 8