methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 376620
• 分子式: C23H31N5O5
• 平均质量: 457.52274
• 单一同位素质量: 457.23251912
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCN(C(=O)C)CC1)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H31N5O5/c1-14(29)25-20-19-11-17(26-16-6-8-27(9-7-16)15(2)30)12-24-22(19)28(21(20)23(31)32-3)13-18-5-4-10-33-18/h11-12,16,18,26H,4-10,13H2,1-3H3,(H,25,29)
• InChIKey: ZSBYCHPFNKIKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(1-acetyl-4-piperidinyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465222
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3922617
• LogD (pH = 7.4): 0.40157333
• Log P: 0.40172958
• 摩尔折射率: 124.7735 cm^3
• 极化性: 46.94651 Å^3
• 极化表面积: 114.79 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: 0.49
• LOG S: -4.75
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 6