4-methyl-2-(4-methylpiperazin-1-yl)-5-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrimidine

• ChemBase编号: 720602
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(nc(nn1c1ccccc1)C(C)C)c1c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)c1nc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C21H27N7/c1-15(2)19-24-20(28(25-19)17-8-6-5-7-9-17)18-14-22-21(23-16(18)3)27-12-10-26(4)11-13-27/h5-9,14-15H,10-13H2,1-4H3
• InChIKey: LFDXFHRNGNIDQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrimidine
• IUPAC传统名: 5-(5-isopropyl-2-phenyl-1,2,4-triazol-3-yl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: 5-(3-isopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2615404
• LogD (pH = 7.4): 3.7482781
• Log P: 3.9576113
• 摩尔折射率: 124.2017 cm^3
• 极化性: 43.373203 Å^3
• 极化表面积: 62.97 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: 2.76
• LOG S: -3.3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4