N,3,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 732635
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: c1(c2c(nc(n1)C)onc2C)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N(Cc1cccc(c1)c1[nH]nnn1)C)C
• InChI: InChI=1S/C16H16N8O/c1-9-13-15(17-10(2)18-16(13)25-21-9)24(3)8-11-5-4-6-12(7-11)14-19-22-23-20-14/h4-7H,8H2,1-3H3,(H,19,20,22,23)
• InChIKey: JUIRBLBAMYMCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N,3,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N,3,6-trimethyl-N-[3-(1H-tetrazol-5-yl)benzyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 4.2921314
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5100869
• LogD (pH = 7.4): 1.0423368
• Log P: 2.581786
• 摩尔折射率: 106.3774 cm^3
• 极化性: 34.677174 Å^3
• 极化表面积: 109.51 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: 7
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.96
• 极化表面积: 109.51 Å^2
• 可自由旋转的化学键: 4