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

• ChemBase编号: 414248
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(CC)CC)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(n2CC(C)C)C(=O)OC)CC
• InChI: InChI=1S/C23H30N4O4/c1-6-16(7-2)25-17-10-18-19(26-22(28)15-8-9-31-13-15)20(23(29)30-5)27(12-14(3)4)21(18)24-11-17/h8-11,13-14,16,25H,6-7,12H2,1-5H3,(H,26,28)
• InChIKey: FSMMUNQZPMFRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-[(pentan-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-(pentan-3-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-ethylpropyl)amino]-3-(3-furoylamino)-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.134521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.7763367
• LogD (pH = 7.4): 4.7864523
• Log P: 4.786591
• 摩尔折射率: 121.94 cm^3
• 极化性: 45.527035 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 5.6
• LOG S: -5.71
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6