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

• ChemBase编号: 663094
• 分子式: C22H32N4O5
• 平均质量: 432.51328
• 单一同位素质量: 432.23727014
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(CO)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: OCC(Nc1cnc2c(c1)c(NC(=O)C(CC)C)c(n2CC1CCCO1)C(=O)OC)C
• InChI: InChI=1S/C22H32N4O5/c1-5-13(2)21(28)25-18-17-9-15(24-14(3)12-27)10-23-20(17)26(19(18)22(29)30-4)11-16-7-6-8-31-16/h9-10,13-14,16,24,27H,5-8,11-12H2,1-4H3,(H,25,28)
• InChIKey: VEEDIMUKVLRSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-hydroxypropan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-hydroxypropan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-hydroxy-1-methylethyl)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: 11.306749
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5552878
• LogD (pH = 7.4): 2.562449
• Log P: 2.562593
• 摩尔折射率: 119.5647 cm^3
• 极化性: 45.221706 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 3
• Log P: 2.74
• LOG S: -5.46
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 8