14-[4-(pyrimidin-2-yloxy)phenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 710922
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1ccc(Oc2ncccn2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)Oc1ncccn1)n1c(n2)cccc1
• InChI: InChI=1S/C21H17N5O2/c27-19-12-16(20-17(13-24-19)25-18-4-1-2-11-26(18)20)14-5-7-15(8-6-14)28-21-22-9-3-10-23-21/h1-11,16H,12-13H2,(H,24,27)
• InChIKey: YEFYQSCVRULQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[4-(pyrimidin-2-yloxy)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[4-(pyrimidin-2-yloxy)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[4-(pyrimidin-2-yloxy)phenyl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.479575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2536545
• LogD (pH = 7.4): 1.6025741
• Log P: 1.6097324
• 摩尔折射率: 104.0455 cm^3
• 极化性: 39.26574 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.82
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3