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

• ChemBase编号: 739615
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cnc(nc1)NCc1ccccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnc(nc1)NCc1ccccc1)n1c(n2)cccc1
• InChI: InChI=1S/C22H20N6O/c29-20-10-17(21-18(14-23-20)27-19-8-4-5-9-28(19)21)16-12-25-22(26-13-16)24-11-15-6-2-1-3-7-15/h1-9,12-13,17H,10-11,14H2,(H,23,29)(H,24,25,26)
• InChIKey: IWRJKJXHZOYQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[2-(benzylamino)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-(benzylamino)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-(benzylamino)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: 13.537029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9496309
• LogD (pH = 7.4): 1.2995366
• Log P: 1.3066964
• 摩尔折射率: 112.6111 cm^3
• 极化性: 41.50053 Å^3
• 极化表面积: 84.21 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.06
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 4