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

• ChemBase编号: 518549
• 分子式: C30H36N6O4
• 平均质量: 544.64464
• 单一同位素质量: 544.27980366
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1c(nn(c1)CC)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CCn1cc(c(n1)C)CNc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C30H36N6O4/c1-4-35-18-23(20(2)34-35)16-31-24-15-25-26(33-29(37)22-12-14-40-19-22)27(30(38)39-3)36(28(25)32-17-24)13-8-11-21-9-6-5-7-10-21/h5-7,9-10,15,17-18,22,31H,4,8,11-14,16,19H2,1-3H3,(H,33,37)
• InChIKey: CCYIBAUPUXKBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.9512155
• LogD (pH = 7.4): 3.9598286
• Log P: 3.9599988
• 摩尔折射率: 167.6169 cm^3
• 极化性: 58.487183 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.32
• LOG S: -8.38
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 10