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

• ChemBase编号: 505597
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1cnccc1)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)Cc2ccccc2)c2c(n1CC(C)C)ncc(c2)NCc1cccnc1
• InChI: InChI=1S/C27H29N5O3/c1-18(2)17-32-25(27(34)35-3)24(31-23(33)12-19-8-5-4-6-9-19)22-13-21(16-30-26(22)32)29-15-20-10-7-11-28-14-20/h4-11,13-14,16,18,29H,12,15,17H2,1-3H3,(H,31,33)
• InChIKey: DNAVNKAIKSIASA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.233995
• LogD (pH = 7.4): 4.313708
• Log P: 4.3148837
• 摩尔折射率: 137.7183 cm^3
• 极化性: 51.835182 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.53
• LOG S: -7.18
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8