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

• ChemBase编号: 323490
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC1CCOCC1)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NC1CCOCC1
• InChI: InChI=1S/C25H28N4O4/c1-32-25(31)22-21(28-24(30)17-7-8-17)20-13-19(27-18-9-11-33-12-10-18)14-26-23(20)29(22)15-16-5-3-2-4-6-16/h2-6,13-14,17-18,27H,7-12,15H2,1H3,(H,28,30)
• InChIKey: IZJCFPLAFGXVJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.298049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1861038
• LogD (pH = 7.4): 3.1947312
• Log P: 3.1948955
• 摩尔折射率: 127.2838 cm^3
• 极化性: 47.9118 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: 3.33
• LOG S: -7.51
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7