methyl 5-{[(1,5-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: 376049
• 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(n(nc1)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1cnn(c1C)C
• InChI: InChI=1S/C25H30N6O4/c1-15(2)8-9-31-22(25(33)34-5)21(29-24(32)20-7-6-10-35-20)19-11-18(14-27-23(19)31)26-12-17-13-28-30(4)16(17)3/h6-7,10-11,13-15,26H,8-9,12H2,1-5H3,(H,29,32)
• InChIKey: RVXPNQNWUHUYOP-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 11.551035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5984004
• LogD (pH = 7.4): 3.6065385
• Log P: 3.6066737
• 摩尔折射率: 146.9458 cm^3
• 极化性: 49.94657 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: -7.42
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 8