4-(4-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 850039
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(c(n(nc1)CC=C)C)CN1CCN(c2cc(n3nccc3)ncn2)CC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCN(CC1)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C19H24N8/c1-3-6-26-16(2)17(13-23-26)14-24-8-10-25(11-9-24)18-12-19(21-15-20-18)27-7-4-5-22-27/h3-5,7,12-13,15H,1,6,8-11,14H2,2H3
• InChIKey: BJKAJOWZPKDVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-(4-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazin-1-yl)-6-(pyrazol-1-yl)pyrimidine
• 别名: 4-{4-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-6-(1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.64061797
• LogD (pH = 7.4): 2.1550713
• Log P: 2.3627768
• 摩尔折射率: 120.0181 cm^3
• 极化性: 39.532665 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: 1.68
• LOG S: -2.29
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6