N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 528000
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12c(c(nc(n1)C)NCc1n(cnn1)C1CCCCC1)c(no2)C
• Canonical SMILES: Cc1nc(NCc2nncn2C2CCCCC2)c2c(n1)onc2C
• InChI: InChI=1S/C16H21N7O/c1-10-14-15(19-11(2)20-16(14)24-22-10)17-8-13-21-18-9-23(13)12-6-4-3-5-7-12/h9,12H,3-8H2,1-2H3,(H,17,19,20)
• InChIKey: BGNICZKLIBSQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.798503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4074272
• LogD (pH = 7.4): 1.4076855
• Log P: 1.4076889
• 摩尔折射率: 93.1893 cm^3
• 极化性: 33.694527 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.04
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4