methyl 5-(cyclohexylamino)-3-acetamido-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 388416
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC1CCCCC1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NC1CCCCC1
• InChI: InChI=1S/C19H26N4O3/c1-4-23-17(19(25)26-3)16(21-12(2)24)15-10-14(11-20-18(15)23)22-13-8-6-5-7-9-13/h10-11,13,22H,4-9H2,1-3H3,(H,21,24)
• InChIKey: BMEVURJPTZXHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclohexylamino)-3-acetamido-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclohexylamino)-3-acetamido-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-(cyclohexylamino)-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8751345
• LogD (pH = 7.4): 2.8853507
• Log P: 2.8855186
• 摩尔折射率: 102.5593 cm^3
• 极化性: 38.35615 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.14
• LOG S: -5.72
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4