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

• ChemBase编号: 440467
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1cscc1)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1ccsc1
• InChI: InChI=1S/C24H25N5O3S/c1-15(2)13-29-21(24(31)32-3)20(28-23(30)17-5-4-7-25-11-17)19-9-18(12-27-22(19)29)26-10-16-6-8-33-14-16/h4-9,11-12,14-15,26H,10,13H2,1-3H3,(H,28,30)
• InChIKey: QDTNLQWOMWLEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methylpropyl)-3-(pyridine-3-amido)-5-[(thiophen-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methylpropyl)-3-(pyridine-3-amido)-5-[(thiophen-3-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-isobutyl-3-[(3-pyridinylcarbonyl)amino]-5-[(3-thienylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.950905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1029496
• LogD (pH = 7.4): 4.115004
• Log P: 4.1151605
• 摩尔折射率: 130.7727 cm^3
• 极化性: 48.63791 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.33
• LOG S: -6.88
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7