methyl 1-benzyl-5-[(3-methylbutyl)amino]-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 709180
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCCC(C)C)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCCC(C)C
• InChI: InChI=1S/C27H29N5O3/c1-18(2)11-13-29-21-14-22-23(31-26(33)20-10-7-12-28-15-20)24(27(34)35-3)32(25(22)30-16-21)17-19-8-5-4-6-9-19/h4-10,12,14-16,18,29H,11,13,17H2,1-3H3,(H,31,33)
• InChIKey: CGZAWGQMQSGMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-5-[(3-methylbutyl)amino]-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-5-[(3-methylbutyl)amino]-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-5-[(3-methylbutyl)amino]-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.928625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6861787
• LogD (pH = 7.4): 4.701139
• Log P: 4.7013335
• 摩尔折射率: 138.3449 cm^3
• 极化性: 51.817406 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: 5.54
• LOG S: -8.56
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8