N2-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 547778
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: n1c(c(cnc1NCC1(ON=C(C1)C)C)C)N(C)C
• Canonical SMILES: CC1=NOC(C1)(C)CNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C13H21N5O/c1-9-7-14-12(16-11(9)18(4)5)15-8-13(3)6-10(2)17-19-13/h7H,6,8H2,1-5H3,(H,14,15,16)
• InChIKey: RXQFWSZWUVWJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.163636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8431093
• LogD (pH = 7.4): 1.8968499
• Log P: 2.0181034
• 摩尔折射率: 77.6239 cm^3
• 极化性: 28.014856 Å^3
• 极化表面积: 62.64 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: 1
• Log P: 2.51
• LOG S: -3.27
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 4