methyl 5-[(cyclohexylmethyl)amino]-1-methyl-3-(2-phenoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 380746
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(c(c2c(n1C)ncc(c2)NCC1CCCCC1)NC(=O)COc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)COc1ccccc1)cc(cn2)NCC1CCCCC1
• InChI: InChI=1S/C25H30N4O4/c1-29-23(25(31)32-2)22(28-21(30)16-33-19-11-7-4-8-12-19)20-13-18(15-27-24(20)29)26-14-17-9-5-3-6-10-17/h4,7-8,11-13,15,17,26H,3,5-6,9-10,14,16H2,1-2H3,(H,28,30)
• InChIKey: SNPBUADRSKKERC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(cyclohexylmethyl)amino]-1-methyl-3-(2-phenoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(cyclohexylmethyl)amino]-1-methyl-3-(2-phenoxyacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(cyclohexylmethyl)amino]-1-methyl-3-[(phenoxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.746942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3477144
• LogD (pH = 7.4): 4.3602757
• Log P: 4.3606267
• 摩尔折射率: 128.5036 cm^3
• 极化性: 48.622223 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: 5.75
• LOG S: -7.35
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8