2,6-dimethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidine-4-carboxamide

• ChemBase编号: 387928
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(c1nc(nc(c1)C)C)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NC(c1ccccc1)CCn1ncnc1
• InChI: InChI=1S/C18H20N6O/c1-13-10-17(22-14(2)21-13)18(25)23-16(15-6-4-3-5-7-15)8-9-24-12-19-11-20-24/h3-7,10-12,16H,8-9H2,1-2H3,(H,23,25)
• InChIKey: JMSQSYQHIKRSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.192418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3966403
• LogD (pH = 7.4): 1.396996
• Log P: 1.3970006
• 摩尔折射率: 106.856 cm^3
• 极化性: 35.553093 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 2.46
• LOG S: -3.76
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6