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

• ChemBase编号: 674684
• 分子式: C29H34N6O4
• 平均质量: 530.61806
• 单一同位素质量: 530.2641536
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(CCn1nccc1)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(CCn1cccn1)C
• InChI: InChI=1S/C29H34N6O4/c1-20(9-14-34-13-6-12-31-34)32-23-17-24-25(33-28(36)22-11-16-39-19-22)26(29(37)38-2)35(27(24)30-18-23)15-10-21-7-4-3-5-8-21/h3-8,12-13,17-18,20,22,32H,9-11,14-16,19H2,1-2H3,(H,33,36)
• InChIKey: ZGUPEWPYJVPEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-3-amido)-1-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.2471895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5704553
• LogD (pH = 7.4): 3.580841
• Log P: 3.5810347
• 摩尔折射率: 162.4364 cm^3
• 极化性: 56.73058 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.44
• LOG S: -7.43
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 11