methyl 3-(furan-2-amido)-1-(2-methoxyethyl)-5-[(4-phenylbutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 491008
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCc1ccccc1)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCc1ccccc1)C)NC(=O)c1ccco1
• InChI: InChI=1S/C27H30N4O5/c1-18(11-12-19-8-5-4-6-9-19)29-20-16-21-23(30-26(32)22-10-7-14-36-22)24(27(33)35-3)31(13-15-34-2)25(21)28-17-20/h4-10,14,16-18,29H,11-13,15H2,1-3H3,(H,30,32)
• InChIKey: SVTZOAKGHDLALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-1-(2-methoxyethyl)-5-[(4-phenylbutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-1-(2-methoxyethyl)-5-[(4-phenylbutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-1-(2-methoxyethyl)-5-[(1-methyl-3-phenylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.539602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.461084
• LogD (pH = 7.4): 4.471004
• Log P: 4.4711637
• 摩尔折射率: 139.2888 cm^3
• 极化性: 52.057495 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.82
• LOG S: -7.21
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 10