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

• ChemBase编号: 491948
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(C1CCCCC1)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(C1CCCCC1)C)NC(=O)c1ccco1
• InChI: InChI=1S/C25H32N4O5/c1-16(17-8-5-4-6-9-17)27-18-14-19-21(28-24(30)20-10-7-12-34-20)22(25(31)33-3)29(11-13-32-2)23(19)26-15-18/h7,10,12,14-17,27H,4-6,8-9,11,13H2,1-3H3,(H,28,30)
• InChIKey: QNBWYUUGDWODDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.118022
• LogD (pH = 7.4): 4.127589
• Log P: 4.1277437
• 摩尔折射率: 131.0652 cm^3
• 极化性: 49.19362 Å^3
• 极化表面积: 107.62 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: 4.99
• LOG S: -6.71
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 8