2-(dimethylamino)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 406318
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(cc(nc1C)CCNC(=O)C(c1cc(ccc1)C)N(C)C)O
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCc1cc(O)nc(n1)C)N(C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-6-5-7-14(10-12)17(22(3)4)18(24)19-9-8-15-11-16(23)21-13(2)20-15/h5-7,10-11,17H,8-9H2,1-4H3,(H,19,24)(H,20,21,23)
• InChIKey: VDIQQKUAJMBSCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.008567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69242823
• LogD (pH = 7.4): 2.2699876
• Log P: 2.551732
• 摩尔折射率: 94.5636 cm^3
• 极化性: 36.046883 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.35
• LOG S: -3.6
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6