methyl 5-{[(2-methoxyphenyl)methyl]amino}-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 678372
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1c(OC)cccc1)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCc3ccccc3OC)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C27H34N4O5/c1-5-17(2)26(32)30-23-21-13-19(28-14-18-9-6-7-11-22(18)34-3)15-29-25(21)31(24(23)27(33)35-4)16-20-10-8-12-36-20/h6-7,9,11,13,15,17,20,28H,5,8,10,12,14,16H2,1-4H3,(H,30,32)
• InChIKey: BXNPKUVYLLIBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-methoxyphenyl)methyl]amino}-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2-methoxyphenyl)methyl]amino}-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-methoxybenzyl)amino]-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.395164
• LogD (pH = 7.4): 4.402772
• Log P: 4.4029217
• 摩尔折射率: 139.9294 cm^3
• 极化性: 53.000027 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.56
• LOG S: -7.29
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8