methyl 3-(2-methylpropyl)-2-oxo-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 605252
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1nc2n(n1)cccn2)CC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1nn3c(n1)nccc3)c(=O)n2CC(C)C
• InChI: InChI=1S/C18H19N7O3/c1-11(2)9-24-15-13(7-12(8-20-15)16(26)28-3)23(18(24)27)10-14-21-17-19-5-4-6-25(17)22-14/h4-8,11H,9-10H2,1-3H3
• InChIKey: HAOLUHWXSPFCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylpropyl)-2-oxo-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-(2-methylpropyl)-2-oxo-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}imidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-isobutyl-2-oxo-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0367565
• LogD (pH = 7.4): 3.0367591
• Log P: 3.0367591
• 摩尔折射率: 111.8229 cm^3
• 极化性: 37.37404 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.45
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 6