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

• ChemBase编号: 693890
• 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(CCO)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2CCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C26H32N4O5/c1-17(11-13-31)28-19-15-20-22(29-25(32)21-9-6-14-35-21)23(26(33)34-2)30(24(20)27-16-19)12-10-18-7-4-3-5-8-18/h3-5,7-8,15-17,21,28,31H,6,9-14H2,1-2H3,(H,29,32)
• InChIKey: IWSFSVHRIRBFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1-methylpropyl)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: 10.69125
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.9623215
• LogD (pH = 7.4): 2.9722967
• Log P: 2.9726393
• 摩尔折射率: 135.4803 cm^3
• 极化性: 51.033367 Å^3
• 极化表面积: 114.71 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: 3
• Log P: 3.84
• LOG S: -6.1
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 10