4-(1-methyl-1H-pyrazol-4-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-2-amine

• ChemBase编号: 548959
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c1(cn(nc1)C)c1nc(NC(c2ccc(n3ncnc3)cc2)C)ncc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C18H18N8/c1-13(14-3-5-16(6-4-14)26-12-19-11-22-26)23-18-20-8-7-17(24-18)15-9-21-25(2)10-15/h3-13H,1-2H3,(H,20,23,24)
• InChIKey: LBAALQJFVKULHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.144749
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2003973
• LogD (pH = 7.4): 2.2025547
• Log P: 2.2025824
• 摩尔折射率: 113.0969 cm^3
• 极化性: 38.676 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.63
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5