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

• ChemBase编号: 476488
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCC(C)C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCC(C)C
• InChI: InChI=1S/C25H30N4O4/c1-16(2)13-26-18-12-20-21(28-24(30)17-8-5-4-6-9-17)22(25(31)32-3)29(23(20)27-14-18)15-19-10-7-11-33-19/h4-6,8-9,12,14,16,19,26H,7,10-11,13,15H2,1-3H3,(H,28,30)
• InChIKey: SSBYFECMBBUKJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2350883
• LogD (pH = 7.4): 4.246361
• Log P: 4.2465067
• 摩尔折射率: 129.4659 cm^3
• 极化性: 48.612667 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.77
• LOG S: -7.06
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7