7-[3-(pyrimidin-2-yloxy)benzoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 540551
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc(Oc3ncccn3)ccc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)c1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C18H16N6O3/c19-16(25)14-10-22-15-11-23(7-8-24(14)15)17(26)12-3-1-4-13(9-12)27-18-20-5-2-6-21-18/h1-6,9-10H,7-8,11H2,(H2,19,25)
• InChIKey: FARPTMYSIZKSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(pyrimidin-2-yloxy)benzoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[3-(pyrimidin-2-yloxy)benzoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[3-(pyrimidin-2-yloxy)benzoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4097154E-4
• LogD (pH = 7.4): 0.028390026
• Log P: 0.028763173
• 摩尔折射率: 96.5589 cm^3
• 极化性: 35.82296 Å^3
• 极化表面积: 116.23 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: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.07
• 极化表面积: 116.23 Å^2
• 可自由旋转的化学键: 4