4-(4-methylphenyl)-2-[4-(propan-2-yl)piperazin-1-yl]-5-(pyrimidin-5-yl)pyrimidine

• ChemBase编号: 690976
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: n1c(N2CCN(CC2)C(C)C)ncc(c1c1ccc(cc1)C)c1cncnc1
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1cncnc1)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H26N6/c1-16(2)27-8-10-28(11-9-27)22-25-14-20(19-12-23-15-24-13-19)21(26-22)18-6-4-17(3)5-7-18/h4-7,12-16H,8-11H2,1-3H3
• InChIKey: LZLNKNGDXKLDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-2-[4-(propan-2-yl)piperazin-1-yl]-5-(pyrimidin-5-yl)pyrimidine
• IUPAC传统名: 2-(4-isopropylpiperazin-1-yl)-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidine
• 别名: 2-(4-isopropylpiperazin-1-yl)-4-(4-methylphenyl)-5,5'-bipyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3174678
• LogD (pH = 7.4): 3.0741563
• Log P: 3.72728
• 摩尔折射率: 113.9203 cm^3
• 极化性: 45.334473 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.8
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4