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

• ChemBase编号: 402113
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(CN(C)C)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(CN(C)C)C
• InChI: InChI=1S/C27H35N5O4/c1-18(16-31(2)3)29-21-14-22-23(30-26(33)20-11-13-36-17-20)24(27(34)35-4)32(25(22)28-15-21)12-10-19-8-6-5-7-9-19/h5-9,14-15,18,20,29H,10-13,16-17H2,1-4H3,(H,30,33)
• InChIKey: PJIPXXSKPDOGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[1-(dimethylamino)propan-2-yl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[1-(dimethylamino)propan-2-yl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[2-(dimethylamino)-1-methylethyl]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: 11.250527
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.041626137
• LogD (pH = 7.4): 1.5745586
• Log P: 3.3101385
• 摩尔折射率: 142.5977 cm^3
• 极化性: 53.76852 Å^3
• 极化表面积: 97.72 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: 7
• 质子供体: 2
• Log P: 4.15
• LOG S: -5.18
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 9