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

• ChemBase编号: 349089
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCO)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)COC)c(n2C)C(=O)OC)C
• InChI: InChI=1S/C17H24N4O5/c1-10(5-6-22)19-11-7-12-14(20-13(23)9-25-3)15(17(24)26-4)21(2)16(12)18-8-11/h7-8,10,19,22H,5-6,9H2,1-4H3,(H,20,23)
• InChIKey: PNUPEJRBPBGRMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.762454
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.3305704
• LogD (pH = 7.4): 0.3414293
• Log P: 0.3417513
• 摩尔折射率: 98.8264 cm^3
• 极化性: 36.774086 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 3
• Log P: 1.15
• LOG S: -3.9
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 7