methyl 1-benzyl-3-cyclopropaneamido-5-[(4-hydroxybutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 477956
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC(CCO)C)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)C1CC1)c(n2Cc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C24H28N4O4/c1-15(10-11-29)26-18-12-19-20(27-23(30)17-8-9-17)21(24(31)32-2)28(22(19)25-13-18)14-16-6-4-3-5-7-16/h3-7,12-13,15,17,26,29H,8-11,14H2,1-2H3,(H,27,30)
• InChIKey: WTEYAVBJMDSXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-3-cyclopropaneamido-5-[(4-hydroxybutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-3-cyclopropaneamido-5-[(4-hydroxybutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-3-[(cyclopropylcarbonyl)amino]-5-[(3-hydroxy-1-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.298039
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0107164
• LogD (pH = 7.4): 3.0199697
• Log P: 3.020142
• 摩尔折射率: 124.3848 cm^3
• 极化性: 46.725536 Å^3
• 极化表面积: 105.48 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: 3
• Log P: 3.62
• LOG S: -7.19
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 9