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

• ChemBase编号: 375032
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCCC1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC1CCCC1
• InChI: InChI=1S/C18H24N4O4/c1-22-16(18(24)26-3)15(21-14(23)10-25-2)13-8-12(9-19-17(13)22)20-11-6-4-5-7-11/h8-9,11,20H,4-7,10H2,1-3H3,(H,21,23)
• InChIKey: RGXHGRZIOVNBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclopentylamino)-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclopentylamino)-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cyclopentylamino)-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): 1.8989666
• LogD (pH = 7.4): 1.9097
• Log P: 1.9100204
• 摩尔折射率: 99.6631 cm^3
• 极化性: 37.234608 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: 2.71
• LOG S: -4.86
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5