13-benzyl-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 471309
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c12n(nc3c1C(CC(=O)N3)Cc1ccccc1)c(cc(n2)C)C
• Canonical SMILES: O=C1CC(Cc2ccccc2)c2c(N1)nn1c2nc(cc1C)C
• InChI: InChI=1S/C18H18N4O/c1-11-8-12(2)22-18(19-11)16-14(9-13-6-4-3-5-7-13)10-15(23)20-17(16)21-22/h3-8,14H,9-10H2,1-2H3,(H,20,21,23)
• InChIKey: ISDXDYVEHVNXAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.390046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9871223
• LogD (pH = 7.4): 2.9870842
• Log P: 2.9871264
• 摩尔折射率: 101.2008 cm^3
• 极化性: 33.33963 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: 3.46
• LOG S: -4.39
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 2