methyl 5-(benzylamino)-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 675676
• 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)NCc1ccccc1)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCc3ccccc3)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C26H32N4O4/c1-4-17(2)25(31)29-22-21-13-19(27-14-18-9-6-5-7-10-18)15-28-24(21)30(23(22)26(32)33-3)16-20-11-8-12-34-20/h5-7,9-10,13,15,17,20,27H,4,8,11-12,14,16H2,1-3H3,(H,29,31)
• InChIKey: YPVSKKQVKDTSED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.306818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5525637
• LogD (pH = 7.4): 4.5604396
• Log P: 4.560593
• 摩尔折射率: 133.4662 cm^3
• 极化性: 50.474384 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: 4.64
• LOG S: -7.3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8