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

• ChemBase编号: 719174
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(cn2)NC/C=C/C(C)C)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC/C=C/C(C)C
• InChI: InChI=1S/C28H34N4O4/c1-19(2)8-7-13-29-22-16-23-24(31-27(33)21-12-15-36-18-21)25(28(34)35-3)32(26(23)30-17-22)14-11-20-9-5-4-6-10-20/h4-10,16-17,19,21,29H,11-15,18H2,1-3H3,(H,31,33)/b8-7+
• InChIKey: CHPNSCPASAJGNC-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2E)-4-methylpent-2-en-1-yl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2E)-4-methylpent-2-en-1-yl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(2E)-4-methyl-2-penten-1-yl]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: 11.247187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.715101
• LogD (pH = 7.4): 4.7242146
• Log P: 4.7243915
• 摩尔折射率: 144.1456 cm^3
• 极化性: 53.839363 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 5.86
• LOG S: -7.72
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9