methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(furan-2-amido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 315642
• 分子式: C27H34N6O4
• 平均质量: 506.59666
• 单一同位素质量: 506.2641536
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1c(n(nc1C)CC)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C27H34N6O4/c1-7-33-18(5)21(17(4)31-33)15-28-19-13-20-23(30-26(34)22-9-8-12-37-22)24(27(35)36-6)32(11-10-16(2)3)25(20)29-14-19/h8-9,12-14,16,28H,7,10-11,15H2,1-6H3,(H,30,34)
• InChIKey: WNFFPDDVGQORNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(furan-2-amido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}-3-(furan-2-amido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(2-furoylamino)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 4.0849
• LogD (pH = 7.4): 4.0946956
• Log P: 4.094852
• 摩尔折射率: 156.2859 cm^3
• 极化性: 53.541134 Å^3
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• Acid pKa: 11.551034
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 4.76
• LOG S: -8.4
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 8