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

• ChemBase编号: 765677
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n1c(cc(o1)C(C)C)CN(Cc1cnc(nc1)C(C)C)C
• Canonical SMILES: CN(Cc1noc(c1)C(C)C)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C16H24N4O/c1-11(2)15-6-14(19-21-15)10-20(5)9-13-7-17-16(12(3)4)18-8-13/h6-8,11-12H,9-10H2,1-5H3
• InChIKey: WARLSJHKRXIXND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4840941
• LogD (pH = 7.4): 3.0366554
• Log P: 3.0511281
• 摩尔折射率: 84.7685 cm^3
• 极化性: 32.05214 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.71
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6