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

• ChemBase编号: 359134
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC(COC)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCC(Nc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2CCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C26H32N4O5/c1-17(16-33-2)28-19-14-20-22(29-25(31)21-10-7-13-35-21)23(26(32)34-3)30(24(20)27-15-19)12-11-18-8-5-4-6-9-18/h4-6,8-9,14-15,17,21,28H,7,10-13,16H2,1-3H3,(H,29,31)
• InChIKey: WJHLWVWCVYHGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-methoxypropan-2-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-methoxypropan-2-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-methoxy-1-methylethyl)amino]-1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5482059
• LogD (pH = 7.4): 3.5554986
• Log P: 3.5558062
• 摩尔折射率: 135.3661 cm^3
• 极化性: 51.104774 Å^3
• 极化表面积: 103.71 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: 4.09
• LOG S: -6.31
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9