methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 404895
• 分子式: C30H36N6O4
• 平均质量: 544.64464
• 单一同位素质量: 544.27980366
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CCn1nccc1)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(CCn1cccn1)C
• InChI: InChI=1S/C30H36N6O4/c1-21(11-16-35-14-7-13-32-35)33-24-18-25-26(34-29(37)23-12-17-40-20-23)27(30(38)39-2)36(28(25)31-19-24)15-6-10-22-8-4-3-5-9-22/h3-5,7-9,13-14,18-19,21,23,33H,6,10-12,15-17,20H2,1-2H3,(H,34,37)
• InChIKey: ZPHZCFXLPAMOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-{[4-(pyrazol-1-yl)butan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247427
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.0149546
• LogD (pH = 7.4): 4.0254087
• Log P: 4.0256033
• 摩尔折射率: 167.0374 cm^3
• 极化性: 58.570744 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.82
• LOG S: -7.95
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 12