4-[5-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrimidin-2-yl]morpholine

• ChemBase编号: 701249
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-2-4-17(5-3-1)20-24-18-6-7-26(15-19(18)25-20)14-16-12-22-21(23-13-16)27-8-10-28-11-9-27/h1-5,12-13H,6-11,14-15H2,(H,24,25)
• InChIKey: VMDQLJHBPQAGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[5-({2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrimidin-2-yl]morpholine
• 别名: 5-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.25607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26363903
• LogD (pH = 7.4): 1.8062584
• Log P: 2.002895
• 摩尔折射率: 120.1584 cm^3
• 极化性: 41.758533 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.19
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4