2-(4-{[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 576834
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(cc(n1)C)NCCCn1nc(nc1C)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCCn2nc(nc2C)C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H22N6O/c1-12-11-17(19-9-6-10-24-14(3)21-13(2)23-24)22-18(20-12)15-7-4-5-8-16(15)25/h4-5,7-8,11,25H,6,9-10H2,1-3H3,(H,19,20,22)
• InChIKey: HJZSYALOSQIEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{[3-(dimethyl-1,2,4-triazol-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.359178
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4240525
• LogD (pH = 7.4): 2.4236362
• Log P: 2.6038125
• 摩尔折射率: 121.3101 cm^3
• 极化性: 36.808548 Å^3
• 极化表面积: 88.75 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: 2
• Log P: 2.18
• LOG S: -2.39
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6