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

• ChemBase编号: 536932
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC(Cc1c(OC)cccc1)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(Cc1ccccc1OC)C
• InChI: InChI=1S/C26H32N4O5/c1-5-30-23(26(32)34-4)22(29-25(31)18-10-11-35-15-18)20-13-19(14-27-24(20)30)28-16(2)12-17-8-6-7-9-21(17)33-3/h6-9,13-14,16,18,28H,5,10-12,15H2,1-4H3,(H,29,31)
• InChIKey: WZKVNEAFRJPKPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.24764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4804385
• LogD (pH = 7.4): 3.490442
• Log P: 3.4906306
• 摩尔折射率: 135.7904 cm^3
• 极化性: 51.08947 Å^3
• 极化表面积: 103.71 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: 4.39
• LOG S: -6.42
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7