5-{[methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrimidin-2-amine

• ChemBase编号: 853697
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(c(o1)C)CN(Cc1cnc(nc1)N)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1C)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H21N5O/c1-12-6-4-5-7-15(12)17-22-16(13(2)24-17)11-23(3)10-14-8-20-18(19)21-9-14/h4-9H,10-11H2,1-3H3,(H2,19,20,21)
• InChIKey: OWTFZASIKFIJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrimidin-2-amine
• 别名: 5-[(methyl{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amino)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2414043
• LogD (pH = 7.4): 2.269273
• Log P: 2.3265817
• 摩尔折射率: 106.0037 cm^3
• 极化性: 36.102417 Å^3
• 极化表面积: 81.07 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: 2.47
• LOG S: -2.66
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5