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

• ChemBase编号: 597783
• 分子式: C23H26N4O5
• 平均质量: 438.47634
• 单一同位素质量: 438.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCOCC1)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC1CCOCC1
• InChI: InChI=1S/C23H26N4O5/c1-27-20(23(29)31-3)19(26-22(28)14-4-6-17(30-2)7-5-14)18-12-16(13-24-21(18)27)25-15-8-10-32-11-9-15/h4-7,12-13,15,25H,8-11H2,1-3H3,(H,26,28)
• InChIKey: FTIARHXXUISERA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3767338
• LogD (pH = 7.4): 2.3869965
• Log P: 2.3871293
• 摩尔折射率: 122.4057 cm^3
• 极化性: 45.628624 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 2.79
• LOG S: -5.59
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 5