N-(4-{[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 855450
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H29N5O/c1-4-5-20-14-21(23-16(2)22-20)26-12-10-25(11-13-26)15-18-6-8-19(9-7-18)24-17(3)27/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,24,27)
• InChIKey: SAHHEOAXCQGUEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4308074
• LogD (pH = 7.4): 3.1444473
• Log P: 3.5367343
• 摩尔折射率: 111.4339 cm^3
• 极化性: 41.360947 Å^3
• 极化表面积: 61.36 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: 2.68
• LOG S: -4.17
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6