4-(4-methylphenyl)-5-(pyrimidin-5-yl)-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 538583
• 分子式: C19H18N8
• 平均质量: 358.39982
• 单一同位素质量: 358.16544262
• SMILES: c1(nc[nH]n1)C(Nc1nc(c(cn1)c1cncnc1)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1cncnc1)NC(c1n[nH]cn1)C
• InChI: InChI=1S/C19H18N8/c1-12-3-5-14(6-4-12)17-16(15-7-20-10-21-8-15)9-22-19(26-17)25-13(2)18-23-11-24-27-18/h3-11,13H,1-2H3,(H,22,25,26)(H,23,24,27)
• InChIKey: YNHHCDISTSNCOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-5-(pyrimidin-5-yl)-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylphenyl)-5-(pyrimidin-5-yl)-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(4-methylphenyl)-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]-5,5'-bipyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 8.757229
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7214687
• LogD (pH = 7.4): 2.7072031
• Log P: 2.725571
• 摩尔折射率: 105.9467 cm^3
• 极化性: 40.778164 Å^3
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.01
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 5