2-tert-butyl-5-[4-(pyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrimidin-4-ol

• ChemBase编号: 723286
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)(C)C)O)C(c2c([nH]cn2)CC1)c1ncccc1
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCc2c(C1c1ccccn1)nc[nH]2)C(C)(C)C
• InChI: InChI=1S/C20H22N6O2/c1-20(2,3)19-22-10-12(17(27)25-19)18(28)26-9-7-13-15(24-11-23-13)16(26)14-6-4-5-8-21-14/h4-6,8,10-11,16H,7,9H2,1-3H3,(H,23,24)(H,22,25,27)
• InChIKey: FIGXVRCLLWMFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[4-(pyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[4-(pyridin-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrimidin-4-ol
• 别名: 2-tert-butyl-5-[(4-pyridin-2-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.852686
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5818431
• LogD (pH = 7.4): 3.0241125
• Log P: 3.0353706
• 摩尔折射率: 104.387 cm^3
• 极化性: 39.190605 Å^3
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -1.41
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 3