N-(2-{[5-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}ethyl)acetamide

• ChemBase编号: 675546
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c(nc(nc1)NCCNC(=O)C)c1ccc(cc1)C)c1c(C)cccc1
• Canonical SMILES: CC(=O)NCCNc1ncc(c(n1)c1ccc(cc1)C)c1ccccc1C
• InChI: InChI=1S/C22H24N4O/c1-15-8-10-18(11-9-15)21-20(19-7-5-4-6-16(19)2)14-25-22(26-21)24-13-12-23-17(3)27/h4-11,14H,12-13H2,1-3H3,(H,23,27)(H,24,25,26)
• InChIKey: MERVKRAGLUIZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[5-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[5-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}ethyl)acetamide
• 别名: N-(2-{[5-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.201557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9237921
• LogD (pH = 7.4): 3.9302235
• Log P: 3.9303062
• 摩尔折射率: 110.2385 cm^3
• 极化性: 43.771545 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -5.06
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6