N4-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-ethyl-N4,5-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 485552
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(nc(nc(c1C)CC)N)N(Cc1c(onc1C)C)C
• Canonical SMILES: CCc1nc(N)nc(c1C)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C14H21N5O/c1-6-12-8(2)13(17-14(15)16-12)19(5)7-11-9(3)18-20-10(11)4/h6-7H2,1-5H3,(H2,15,16,17)
• InChIKey: WSOXBDKFBSQQSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-ethyl-N4,5-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-ethyl-N4,5-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[(3,5-dimethylisoxazol-4-yl)methyl]-6-ethyl-N~4~,5-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.781292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6493386
• LogD (pH = 7.4): 1.9570811
• Log P: 2.3673744
• 摩尔折射率: 82.1662 cm^3
• 极化性: 28.983973 Å^3
• 极化表面积: 81.07 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: 2.82
• LOG S: -3.23
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4