N,2,5-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 586074
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: c12c(nc(nc1N(Cc1cc(c3nnn[nH]3)ccc1)C)C)oc(n2)C
• Canonical SMILES: Cc1nc(N(Cc2cccc(c2)c2nnn[nH]2)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C16H16N8O/c1-9-17-15(13-16(18-9)25-10(2)19-13)24(3)8-11-5-4-6-12(7-11)14-20-22-23-21-14/h4-7H,8H2,1-3H3,(H,20,21,22,23)
• InChIKey: ZIRLFXIKRSBYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N,2,5-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N,2,5-trimethyl-N-[3-(1H-tetrazol-5-yl)benzyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 4.291819
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4414334
• LogD (pH = 7.4): 0.9736593
• Log P: 2.5131083
• 摩尔折射率: 105.122 cm^3
• 极化性: 34.67491 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: 1.04
• LOG S: -2.96
• 极化表面积: 109.51 Å^2
• 可自由旋转的化学键: 4