methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 561261
• 分子式: C25H31N5O5
• 平均质量: 481.54414
• 单一同位素质量: 481.23251912
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H31N5O5/c1-15(2)13-30-22(25(33)34-4)21(28-24(32)17-7-10-35-14-17)20-11-19(12-26-23(20)30)27-18-5-8-29(9-6-18)16(3)31/h7,10-12,14-15,18,27H,5-6,8-9,13H2,1-4H3,(H,28,32)
• InChIKey: VSBCDBBCBOHTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(furan-3-amido)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-acetyl-4-piperidinyl)amino]-3-(3-furoylamino)-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.134511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2120078
• LogD (pH = 7.4): 2.22173
• Log P: 2.2218637
• 摩尔折射率: 133.4469 cm^3
• 极化性: 49.72637 Å^3
• 极化表面积: 118.7 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: 7
• 质子供体: 2
• Log P: 2.36
• LOG S: -4.98
• 极化表面积: 118.7 Å^2
• 可自由旋转的化学键: 6