methyl 5-[(adamantan-2-yl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 413508
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(c(c2c(n1C)ncc(NC1C3CC4CC1CC(C3)C4)c2)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C23H30N4O4/c1-27-21(23(29)31-3)20(26-18(28)11-30-2)17-9-16(10-24-22(17)27)25-19-14-5-12-4-13(7-14)8-15(19)6-12/h9-10,12-15,19,25H,4-8,11H2,1-3H3,(H,26,28)
• InChIKey: CJEAZYTUXPMDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(adamantan-2-yl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(adamantan-2-ylamino)-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(2-adamantylamino)-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.762455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7209275
• LogD (pH = 7.4): 2.7308118
• Log P: 2.731121
• 摩尔折射率: 118.7001 cm^3
• 极化性: 44.971886 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.89
• LOG S: -5.92
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5