4-methyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 517617
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(nc(ccn1)C)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Cc1ccnc(n1)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C16H18N6/c1-13-7-9-18-16(20-13)21-15(14-5-3-2-4-6-14)8-10-22-12-17-11-19-22/h2-7,9,11-12,15H,8,10H2,1H3,(H,18,20,21)
• InChIKey: QEVVFLZKVDJWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]pyrimidin-2-amine
• 别名: 4-methyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.228956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6962615
• LogD (pH = 7.4): 1.7196245
• Log P: 1.719931
• 摩尔折射率: 98.7683 cm^3
• 极化性: 31.997107 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.97
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6