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

• ChemBase编号: 415715
• 分子式: C20H28N4O5
• 平均质量: 404.46012
• 单一同位素质量: 404.20597002
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CCO)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CC1CCCO1)C(=O)OC)C
• InChI: InChI=1S/C20H28N4O5/c1-12(6-7-25)22-14-9-16-17(23-13(2)26)18(20(27)28-3)24(19(16)21-10-14)11-15-5-4-8-29-15/h9-10,12,15,22,25H,4-8,11H2,1-3H3,(H,23,26)
• InChIKey: XBCGZSAJSCQNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-[(4-hydroxybutan-2-yl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-[(4-hydroxybutan-2-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-hydroxy-1-methylpropyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465208
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.92456657
• LogD (pH = 7.4): 0.93430007
• Log P: 0.9344619
• 摩尔折射率: 110.6277 cm^3
• 极化性: 41.55384 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: 1.74
• LOG S: -4.88
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 8