methyl 3-(furan-2-amido)-5-[(1-hydroxypropan-2-yl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 702479
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NC(CO)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: OCC(Nc1cnc2c(c1)c(NC(=O)c1ccco1)c(n2CCC(C)C)C(=O)OC)C
• InChI: InChI=1S/C22H28N4O5/c1-13(2)7-8-26-19(22(29)30-4)18(25-21(28)17-6-5-9-31-17)16-10-15(11-23-20(16)26)24-14(3)12-27/h5-6,9-11,13-14,24,27H,7-8,12H2,1-4H3,(H,25,28)
• InChIKey: HENRZUIEYZWGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-5-[(1-hydroxypropan-2-yl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-5-[(1-hydroxypropan-2-yl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-5-[(2-hydroxy-1-methylethyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.550868
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9736295
• LogD (pH = 7.4): 2.9811254
• Log P: 2.9812522
• 摩尔折射率: 118.9912 cm^3
• 极化性: 44.336605 Å^3
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.78
• LOG S: -5.45
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 8