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

• ChemBase编号: 843214
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c2c(nc(n1)C)onc2C)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N(Cc1onc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C18H17N5O2/c1-11-16-17(19-12(2)20-18(16)25-21-11)23(3)10-14-9-15(22-24-14)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3
• InChIKey: ZBGXBCPYIWIMLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6052687
• LogD (pH = 7.4): 3.6053765
• Log P: 3.605378
• 摩尔折射率: 95.0989 cm^3
• 极化性: 36.256374 Å^3
• 极化表面积: 81.08 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: 0
• Log P: 1.35
• LOG S: -2.8
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4