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

• ChemBase编号: 618139
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC1CCOCC1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NC1CCOCC1
• InChI: InChI=1S/C26H30N4O5/c1-33-26(32)23-22(29-25(31)17-6-3-2-4-7-17)21-14-19(28-18-9-12-34-13-10-18)15-27-24(21)30(23)16-20-8-5-11-35-20/h2-4,6-7,14-15,18,20,28H,5,8-13,16H2,1H3,(H,29,31)
• InChIKey: WFIMTOBTWBYFFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.08239
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9542348
• LogD (pH = 7.4): 2.9632728
• Log P: 2.9633896
• 摩尔折射率: 134.1972 cm^3
• 极化性: 50.4337 Å^3
• 极化表面积: 103.71 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: 2.95
• LOG S: -6.46
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7