N,2,5-trimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 383257
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c12c(nc(nc1N(Cc1onc(c1)C)C)C)oc(n2)C
• Canonical SMILES: Cc1noc(c1)CN(c1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C13H15N5O2/c1-7-5-10(20-17-7)6-18(4)12-11-13(15-8(2)14-12)19-9(3)16-11/h5H,6H2,1-4H3
• InChIKey: BGSJPPXHRCFBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N,2,5-trimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N,2,5-trimethyl-N-[(3-methylisoxazol-5-yl)methyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6933511
• LogD (pH = 7.4): 1.6933603
• Log P: 1.6933604
• 摩尔折射率: 73.6708 cm^3
• 极化性: 27.125032 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.15
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3