methyl 5-{[(1,3-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: 842270
• 分子式: C25H30N6O4
• 平均质量: 478.5435
• 单一同位素质量: 478.23285347
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1c(nn(c1)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1cn(nc1C)C
• InChI: InChI=1S/C25H30N6O4/c1-15(2)8-9-31-22(25(33)34-5)21(28-24(32)20-7-6-10-35-20)19-11-18(13-27-23(19)31)26-12-17-14-30(4)29-16(17)3/h6-7,10-11,13-15,26H,8-9,12H2,1-5H3,(H,28,32)
• InChIKey: AAWPFTHGKAJYRD-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 11.551035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.52974
• LogD (pH = 7.4): 3.5383415
• Log P: 3.5384827
• 摩尔折射率: 146.3876 cm^3
• 极化性: 49.94515 Å^3
• 极化表面积: 116.21 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: 8
• 质子供体: 2
• Log P: 4.01
• LOG S: -7.39
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 8