4,6-dimethyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 474094
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: n1oc(cc1CNc1nc(cc(n1)C)C)C(C)C
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1noc(c1)C(C)C
• InChI: InChI=1S/C13H18N4O/c1-8(2)12-6-11(17-18-12)7-14-13-15-9(3)5-10(4)16-13/h5-6,8H,7H2,1-4H3,(H,14,15,16)
• InChIKey: YEONAKRJIIAHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.147234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5694582
• LogD (pH = 7.4): 1.7192882
• Log P: 1.721587
• 摩尔折射率: 71.7228 cm^3
• 极化性: 26.078165 Å^3
• 极化表面积: 63.84 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: 2.12
• LOG S: -2.81
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4