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

• ChemBase编号: 415709
• 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)NCCC(C)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCCC(C)C
• InChI: InChI=1S/C23H30N4O4/c1-14(2)6-8-24-17-10-18-19(26-22(28)16-7-9-31-13-16)20(23(29)30-5)27(12-15(3)4)21(18)25-11-17/h7,9-11,13-15,24H,6,8,12H2,1-5H3,(H,26,28)
• InChIKey: RKIXGBPWKGJMQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5667315
• LogD (pH = 7.4): 4.578915
• Log P: 4.5790815
• 摩尔折射率: 122.1468 cm^3
• 极化性: 45.527122 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: 5.69
• LOG S: -6.23
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7