4,6-dimethyl-13-[(2E)-pent-2-en-2-yl]-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 405621
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3/C(=C/CC)/C
• Canonical SMILES: CC/C=C(/C1CC(=O)Nc2c1c1nc(C)cc(n1n2)C)\C
• InChI: InChI=1S/C16H20N4O/c1-5-6-9(2)12-8-13(21)18-15-14(12)16-17-10(3)7-11(4)20(16)19-15/h6-7,12H,5,8H2,1-4H3,(H,18,19,21)/b9-6+
• InChIKey: LMGNXUOFAVYJFM-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-13-[(2E)-pent-2-en-2-yl]-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• IUPAC传统名: 4,6-dimethyl-13-[(2E)-pent-2-en-2-yl]-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• 别名: 2,4-dimethyl-10-[(1E)-1-methylbut-1-en-1-yl]-9,10-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 11.37339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6238956
• LogD (pH = 7.4): 2.6238556
• Log P: 2.6238995
• 摩尔折射率: 95.7064 cm^3
• 极化性: 30.87217 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 2