methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 667663
• 分子式: C23H34N4O5
• 平均质量: 446.53986
• 单一同位素质量: 446.25292021
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(CCO)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)C(CC)C)c(n2CC1CCCO1)C(=O)OC)C
• InChI: InChI=1S/C23H34N4O5/c1-5-14(2)22(29)26-19-18-11-16(25-15(3)8-9-28)12-24-21(18)27(20(19)23(30)31-4)13-17-7-6-10-32-17/h11-12,14-15,17,25,28H,5-10,13H2,1-4H3,(H,26,29)
• InChIKey: VNNMFHVMLQWTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1-methylpropyl)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: 11.306813
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6126673
• LogD (pH = 7.4): 2.6223755
• Log P: 2.6225526
• 摩尔折射率: 124.4301 cm^3
• 极化性: 47.05704 Å^3
• 极化表面积: 114.71 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: 3
• Log P: 3.11
• LOG S: -5.79
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9