N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,3,6-trimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 693743
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c2c(nc(n1)C)onc2C)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N(Cc1[nH]nc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C16H22N6O/c1-9-13-14(17-10(2)18-15(13)23-21-9)22(6)8-11-7-12(20-19-11)16(3,4)5/h7H,8H2,1-6H3,(H,19,20)
• InChIKey: LHZNMXYHAPSMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,3,6-trimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,3,6-trimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,3,6-trimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.414488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3808436
• LogD (pH = 7.4): 3.381508
• Log P: 3.3815167
• 摩尔折射率: 90.874 cm^3
• 极化性: 33.42857 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.33
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4