5-butyl-6-methyl-N4-(1,2-oxazol-3-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 843529
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(c(c(nc1N)C)CCCC)NCc1nocc1
• Canonical SMILES: CCCCc1c(NCc2nocc2)nc(nc1C)N
• InChI: InChI=1S/C13H19N5O/c1-3-4-5-11-9(2)16-13(14)17-12(11)15-8-10-6-7-19-18-10/h6-7H,3-5,8H2,1-2H3,(H3,14,15,16,17)
• InChIKey: LCCIZEHKEDRQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-6-methyl-N4-(1,2-oxazol-3-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 5-butyl-6-methyl-N4-(1,2-oxazol-3-ylmethyl)pyrimidine-2,4-diamine
• 别名: 5-butyl-N~4~-(isoxazol-3-ylmethyl)-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.67062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32993007
• LogD (pH = 7.4): 1.5778539
• Log P: 2.1158192
• 摩尔折射率: 76.8441 cm^3
• 极化性: 27.302696 Å^3
• 极化表面积: 89.86 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: 2.57
• LOG S: -2.56
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 6