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

• ChemBase编号: 384323
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC1CCCCC1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC1CCCCC1
• InChI: InChI=1S/C22H30N4O4/c1-3-26-19(22(28)29-2)18(25-21(27)14-9-10-30-13-14)17-11-16(12-23-20(17)26)24-15-7-5-4-6-8-15/h11-12,14-15,24H,3-10,13H2,1-2H3,(H,25,27)
• InChIKey: SLXUQNLAHYYVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclohexylamino)-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclohexylamino)-1-ethyl-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cyclohexylamino)-1-ethyl-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.24764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0074925
• LogD (pH = 7.4): 3.017672
• Log P: 3.0178633
• 摩尔折射率: 116.555 cm^3
• 极化性: 43.856537 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.09
• LOG S: -5.79
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5