methyl 3-(4-methoxybenzamido)-1-methyl-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 490929
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(c(c2c(n1C)ncc(c2)NCCC)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)c1ccc(cc1)OC)c(n2C)C(=O)OC
• InChI: InChI=1S/C21H24N4O4/c1-5-10-22-14-11-16-17(18(21(27)29-4)25(2)19(16)23-12-14)24-20(26)13-6-8-15(28-3)9-7-13/h6-9,11-12,22H,5,10H2,1-4H3,(H,24,26)
• InChIKey: DPSHJGLWDBKFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-methoxybenzamido)-1-methyl-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(4-methoxybenzamido)-1-methyl-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.781197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2918265
• LogD (pH = 7.4): 3.305101
• Log P: 3.3052735
• 摩尔折射率: 113.2028 cm^3
• 极化性: 41.964916 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.21
• LOG S: -5.8
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4