methyl 3-acetamido-1-(3-methylbutyl)-5-[(6-methylhept-5-en-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 358364
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CCC=C(C)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)C)cc(cn2)NC(CCC=C(C)C)C
• InChI: InChI=1S/C24H36N4O3/c1-15(2)9-8-10-17(5)26-19-13-20-21(27-18(6)29)22(24(30)31-7)28(12-11-16(3)4)23(20)25-14-19/h9,13-14,16-17,26H,8,10-12H2,1-7H3,(H,27,29)
• InChIKey: YTNBBLVFOYINTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-(3-methylbutyl)-5-[(6-methylhept-5-en-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-(3-methylbutyl)-5-[(6-methylhept-5-en-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(1,5-dimethyl-4-hexen-1-yl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.46729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.840703
• LogD (pH = 7.4): 4.8512373
• Log P: 4.851409
• 摩尔折射率: 128.1117 cm^3
• 极化性: 48.040688 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.43
• LOG S: -7.78
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9