2-(dimethylamino)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(4-methylphenyl)acetamide

• ChemBase编号: 841281
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)NCCc1nc(C)cc(n1)C)N(C)C
• InChI: InChI=1S/C19H26N4O/c1-13-6-8-16(9-7-13)18(23(4)5)19(24)20-11-10-17-21-14(2)12-15(3)22-17/h6-9,12,18H,10-11H2,1-5H3,(H,20,24)
• InChIKey: LTWJQOARIRFFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.277022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52619386
• LogD (pH = 7.4): 2.1142995
• Log P: 2.4055355
• 摩尔折射率: 96.8607 cm^3
• 极化性: 37.2073 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.65
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6