N2,N4,N4,5-tetramethyl-N2-(1,2-oxazol-5-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 847385
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c(ncc(c1N(C)C)C)N(Cc1oncc1)C
• Canonical SMILES: CN(c1ncc(c(n1)N(C)C)C)Cc1ccno1
• InChI: InChI=1S/C12H17N5O/c1-9-7-13-12(15-11(9)16(2)3)17(4)8-10-5-6-14-18-10/h5-7H,8H2,1-4H3
• InChIKey: BFEPEDKJBXBYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4,N4,5-tetramethyl-N2-(1,2-oxazol-5-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4,N4,5-tetramethyl-N2-(1,2-oxazol-5-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~2~-(isoxazol-5-ylmethyl)-N~2~,N~4~,N~4~,5-tetramethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0041438
• LogD (pH = 7.4): 1.980838
• Log P: 2.0615077
• 摩尔折射率: 72.8123 cm^3
• 极化性: 25.543755 Å^3
• 极化表面积: 58.29 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.5
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4