methyl 3-acetamido-5-{[(4-ethylphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 395215
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1ccc(cc1)CC)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: CCc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)C)c(n2CC1CCCO1)C(=O)OC
• InChI: InChI=1S/C25H30N4O4/c1-4-17-7-9-18(10-8-17)13-26-19-12-21-22(28-16(2)30)23(25(31)32-3)29(24(21)27-14-19)15-20-6-5-11-33-20/h7-10,12,14,20,26H,4-6,11,13,15H2,1-3H3,(H,28,30)
• InChIKey: ICEOJUPRTANMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-{[(4-ethylphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-{[(4-ethylphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(4-ethylbenzyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8224552
• LogD (pH = 7.4): 3.8303545
• Log P: 3.8304923
• 摩尔折射率: 129.306 cm^3
• 极化性: 48.55702 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.3
• LOG S: -7.24
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7