3,6-dimethyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 648310
• 分子式: C16H19F3N6O
• 平均质量: 368.3568696
• 单一同位素质量: 368.15724392
• SMILES: c1(n(nc(c1)C)CC(CNc1c2c(nc(n1)C)onc2C)C)C(F)(F)F
• Canonical SMILES: Cc1nc(NCC(Cn2nc(cc2C(F)(F)F)C)C)c2c(n1)onc2C
• InChI: InChI=1S/C16H19F3N6O/c1-8(7-25-12(16(17,18)19)5-9(2)23-25)6-20-14-13-10(3)24-26-15(13)22-11(4)21-14/h5,8H,6-7H2,1-4H3,(H,20,21,22)
• InChIKey: QNEQOINCEGNUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.76792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4970264
• LogD (pH = 7.4): 2.4975483
• Log P: 2.497555
• 摩尔折射率: 102.8847 cm^3
• 极化性: 32.720722 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.37
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6