4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 616718
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N2CCN(Cc3n(ccn3)C)CC2)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H28N8/c1-4-8-28-16(2)17(14-23-28)18-5-6-22-20(24-18)27-12-10-26(11-13-27)15-19-21-7-9-25(19)3/h5-7,9,14H,4,8,10-13,15H2,1-3H3
• InChIKey: HYRDOMMFOFTWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.319939
• LogD (pH = 7.4): 2.094112
• Log P: 2.126358
• 摩尔折射率: 123.028 cm^3
• 极化性: 42.823513 Å^3
• 极化表面积: 67.9 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.72
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6