11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

• ChemBase编号: 121693
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: n12c(c(c(n2)C)c2ccccc2)nc2c(c1N)CCC2
• Canonical SMILES: Cc1nn2c(c1c1ccccc1)nc1c(c2N)CCC1
• InChI: InChI=1S/C16H16N4/c1-10-14(11-6-3-2-4-7-11)16-18-13-9-5-8-12(13)15(17)20(16)19-10/h2-4,6-7H,5,8-9,17H2,1H3
• InChIKey: MQFLBQRNEKFWRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.0^3,^7]dodeca-2,7,9,11-tetraen-2-amine
• IUPAC传统名: 11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.0^3,^7]dodeca-2,7,9,11-tetraen-2-amine
• 别名: 2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine

登记号

• PubChem SID: 162216046
• PubChem CID: 3163257

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5673816
• LogD (pH = 7.4): 2.5734568
• Log P: 2.5735347
• 摩尔折射率: 89.9124 cm^3
• 极化性: 30.902374 Å^3
• 极化表面积: 56.21 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true