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

• ChemBase编号: 513536
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1ncccc1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1ccccn1
• InChI: InChI=1S/C25H27N5O4/c1-16(2)9-11-30-22(25(32)33-3)21(29-24(31)20-8-6-12-34-20)19-13-18(15-28-23(19)30)27-14-17-7-4-5-10-26-17/h4-8,10,12-13,15-16,27H,9,11,14H2,1-3H3,(H,29,31)
• InChIKey: DJFJQTVLNJQTMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.550907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8229666
• LogD (pH = 7.4): 3.8427656
• Log P: 3.843052
• 摩尔折射率: 130.2136 cm^3
• 极化性: 48.700153 Å^3
• 极化表面积: 111.28 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: 2
• Log P: 4.18
• LOG S: -6.84
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 8