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

• ChemBase编号: 705282
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnc(nc1)c1cccc(c1)C)n1c(n2)cccc1
• InChI: InChI=1S/C22H19N5O/c1-14-5-4-6-15(9-14)22-24-11-16(12-25-22)17-10-20(28)23-13-18-21(17)27-8-3-2-7-19(27)26-18/h2-9,11-12,17H,10,13H2,1H3,(H,23,28)
• InChIKey: YTAHGTOWLGAWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[2-(3-methylphenyl)pyrimidin-5-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[2-(3-methylphenyl)pyrimidin-5-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[2-(3-methylphenyl)pyrimidin-5-yl]-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: 13.785912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2001958
• LogD (pH = 7.4): 2.5533767
• Log P: 2.560579
• 摩尔折射率: 118.311 cm^3
• 极化性: 40.970413 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 2