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

• ChemBase编号: 438539
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(n(nc1C)CC)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C27H32N6O3/c1-6-33-18(3)22(17(2)31-33)16-28-20-14-21-24(25(27(35)36-5)32(4)26(21)29-15-20)30-23(34)13-12-19-10-8-7-9-11-19/h7-11,14-15,28H,6,12-13,16H2,1-5H3,(H,30,34)
• InChIKey: ITAWNHMYAGTJCR-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}-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-methyl-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.379017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8377576
• LogD (pH = 7.4): 3.8482423
• Log P: 3.848421
• 摩尔折射率: 154.1252 cm^3
• 极化性: 52.989197 Å^3
• 极化表面积: 103.07 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: 4.21
• LOG S: -8.73
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 8