N,N-dimethyl-2-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}-2-phenylacetamide

• ChemBase编号: 838340
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(C(Nc1nc(nc(c1)C(C)C)C)c1ccccc1)N(C)C
• Canonical SMILES: O=C(C(c1ccccc1)Nc1cc(nc(n1)C)C(C)C)N(C)C
• InChI: InChI=1S/C18H24N4O/c1-12(2)15-11-16(20-13(3)19-15)21-17(18(23)22(4)5)14-9-7-6-8-10-14/h6-12,17H,1-5H3,(H,19,20,21)
• InChIKey: HDSVKBMXIBCDGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}-2-phenylacetamide
• IUPAC传统名: 2-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]-N,N-dimethyl-2-phenylacetamide
• 别名: 2-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]-N,N-dimethyl-2-phenylacetamide

理论计算性质

Provided by Chembridge

• Log P: 3.15
• LOG S: -4.17
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 93.705 cm^3
• 极化性: 35.048725 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.423958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0599072
• LogD (pH = 7.4): 3.1559772
• Log P: 3.2280629