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

• ChemBase编号: 526799
• 分子式: C24H36N4O5
• 平均质量: 460.56644
• 单一同位素质量: 460.26857027
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(C(O)(C)C)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CC1CCCO1)NC(C(O)(C)C)C)C
• InChI: InChI=1S/C24H36N4O5/c1-7-14(2)22(29)27-19-18-11-16(26-15(3)24(4,5)31)12-25-21(18)28(20(19)23(30)32-6)13-17-9-8-10-33-17/h11-12,14-15,17,26,31H,7-10,13H2,1-6H3,(H,27,29)
• InChIKey: XSMXIMGCGAPBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-hydroxy-1,2-dimethylpropyl)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: 11.306645
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.2529614
• LogD (pH = 7.4): 3.2596073
• Log P: 3.2597446
• 摩尔折射率: 128.6217 cm^3
• 极化性: 48.89301 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: 3.45
• LOG S: -6.51
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 8