N4-methyl-N2-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 321616
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(nccc1NC)NCc1noc(c1)CC(C)C
• Canonical SMILES: CNc1ccnc(n1)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C13H19N5O/c1-9(2)6-11-7-10(18-19-11)8-16-13-15-5-4-12(14-3)17-13/h4-5,7,9H,6,8H2,1-3H3,(H2,14,15,16,17)
• InChIKey: VXLSBPWDPXSQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~2~-[(5-isobutylisoxazol-3-yl)methyl]-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.05479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6133095
• LogD (pH = 7.4): 1.6895773
• Log P: 1.8926971
• 摩尔折射率: 77.7251 cm^3
• 极化性: 27.377884 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.21
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6