methyl 5-{[(6-methylpyridin-2-yl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 568910
• 分子式: C30H33N5O4
• 平均质量: 527.61412
• 单一同位素质量: 527.25325456
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1nc(ccc1)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1cccc(n1)C
• InChI: InChI=1S/C30H33N5O4/c1-20-8-6-12-23(33-20)17-31-24-16-25-26(34-29(36)22-13-15-39-19-22)27(30(37)38-2)35(28(25)32-18-24)14-7-11-21-9-4-3-5-10-21/h3-6,8-10,12,16,18,22,31H,7,11,13-15,17,19H2,1-2H3,(H,34,36)
• InChIKey: FTOJDIGCDSYAQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(6-methylpyridin-2-yl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(6-methylpyridin-2-yl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(6-methyl-2-pyridinyl)methyl]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: 11.2474165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.966179
• LogD (pH = 7.4): 4.0380845
• Log P: 4.03913
• 摩尔折射率: 151.2858 cm^3
• 极化性: 57.175724 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.46
• LOG S: -8.04
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 10