N-[(dimethyl-1,3-oxazol-4-yl)methyl]-6-[(dimethylamino)methyl]pyrimidin-4-amine

• ChemBase编号: 394007
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(c(oc1C)C)CNc1ncnc(c1)CN(C)C
• Canonical SMILES: CN(Cc1ncnc(c1)NCc1nc(oc1C)C)C
• InChI: InChI=1S/C13H19N5O/c1-9-12(17-10(2)19-9)6-14-13-5-11(7-18(3)4)15-8-16-13/h5,8H,6-7H2,1-4H3,(H,14,15,16)
• InChIKey: SMRAACJMMGBTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-oxazol-4-yl)methyl]-6-[(dimethylamino)methyl]pyrimidin-4-amine
• IUPAC传统名: N-[(dimethyl-1,3-oxazol-4-yl)methyl]-6-[(dimethylamino)methyl]pyrimidin-4-amine
• 别名: 6-[(dimethylamino)methyl]-N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.343985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2925161
• LogD (pH = 7.4): 0.066657364
• Log P: 0.21030222
• 摩尔折射率: 75.6403 cm^3
• 极化性: 27.675755 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -0.05
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5