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

• ChemBase编号: 400870
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCCC1)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC1CCCC1
• InChI: InChI=1S/C21H28N4O4/c1-13(26)23-18-17-10-15(24-14-6-3-4-7-14)11-22-20(17)25(19(18)21(27)28-2)12-16-8-5-9-29-16/h10-11,14,16,24H,3-9,12H2,1-2H3,(H,23,26)
• InChIKey: MGPHDDLDOWCTIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.465222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4929483
• LogD (pH = 7.4): 2.5025706
• Log P: 2.502731
• 摩尔折射率: 111.4644 cm^3
• 极化性: 42.02014 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: 3.3
• LOG S: -5.89
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6