methyl 5-[(butan-2-yl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 335585
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CC1CCCO1)C(=O)OC)C
• InChI: InChI=1S/C20H28N4O4/c1-5-12(2)22-14-9-16-17(23-13(3)25)18(20(26)27-4)24(19(16)21-10-14)11-15-7-6-8-28-15/h9-10,12,15,22H,5-8,11H2,1-4H3,(H,23,25)
• InChIKey: GZLFNOQOJVBYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(butan-2-yl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-(oxolan-2-ylmethyl)-5-(sec-butylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-(sec-butylamino)-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4337132
• LogD (pH = 7.4): 2.4437685
• Log P: 2.4439344
• 摩尔折射率: 108.7426 cm^3
• 极化性: 40.904716 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.53
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6