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

• ChemBase编号: 415546
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(CC)CC)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2CC1CCCO1)C(=O)OC)CC
• InChI: InChI=1S/C26H32N4O4/c1-4-18(5-2)28-19-14-21-22(29-25(31)17-10-7-6-8-11-17)23(26(32)33-3)30(24(21)27-15-19)16-20-12-9-13-34-20/h6-8,10-11,14-15,18,20,28H,4-5,9,12-13,16H2,1-3H3,(H,29,31)
• InChIKey: XLONHHWJPYZGPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.8108606
• LogD (pH = 7.4): 4.8205066
• Log P: 4.8206315
• 摩尔折射率: 133.9371 cm^3
• 极化性: 50.45245 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.21
• LOG S: -6.72
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7