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

• ChemBase编号: 407640
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCCCCC1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC1CCCCCC1
• InChI: InChI=1S/C20H28N4O4/c1-24-18(20(26)28-3)17(23-16(25)12-27-2)15-10-14(11-21-19(15)24)22-13-8-6-4-5-7-9-13/h10-11,13,22H,4-9,12H2,1-3H3,(H,23,25)
• InChIKey: LMLUZQZQTJHCHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.762457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7881038
• LogD (pH = 7.4): 2.7988374
• Log P: 2.7991579
• 摩尔折射率: 108.8651 cm^3
• 极化性: 40.904915 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: 3.82
• LOG S: -5.44
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5