methyl 3-(2-methoxyacetamido)-1-methyl-5-[(4-methylpentan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 450304
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CC(C)C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(CC(C)C)C
• InChI: InChI=1S/C19H28N4O4/c1-11(2)7-12(3)21-13-8-14-16(22-15(24)10-26-5)17(19(25)27-6)23(4)18(14)20-9-13/h8-9,11-12,21H,7,10H2,1-6H3,(H,22,24)
• InChIKey: DNYSINHFWWHKHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-methyl-5-[(4-methylpentan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-methyl-5-[(4-methylpentan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,3-dimethylbutyl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.762458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5713403
• LogD (pH = 7.4): 2.582486
• Log P: 2.5828116
• 摩尔折射率: 106.0909 cm^3
• 极化性: 39.78954 Å^3
• 极化表面积: 94.48 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: 3.53
• LOG S: -5.13
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6