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

• ChemBase编号: 439503
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1cnc(nc1)C1CCCCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnc(nc1)C1CCCCC1)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C22H25N5O/c1-14-7-8-27-19(9-14)26-18-13-23-20(28)10-17(21(18)27)16-11-24-22(25-12-16)15-5-3-2-4-6-15/h7-9,11-12,15,17H,2-6,10,13H2,1H3,(H,23,28)
• InChIKey: SIURNMBKAWEFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-cyclohexylpyrimidin-5-yl)-5-methyl-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-cyclohexylpyrimidin-5-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2-cyclohexylpyrimidin-5-yl)-9-methyl-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: 13.679457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3164701
• LogD (pH = 7.4): 2.6854544
• Log P: 2.693154
• 摩尔折射率: 108.7265 cm^3
• 极化性: 40.9356 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: 1.86
• LOG S: -3.53
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 2