5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[(4-phenyloxan-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 497542
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2nc(ncc2C)NCC2(c3ccccc3)CCOCC2)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-15-12-21-19(25-17(15)18-23-14-24-26(18)2)22-13-20(8-10-27-11-9-20)16-6-4-3-5-7-16/h3-7,12,14H,8-11,13H2,1-2H3,(H,21,22,25)
• InChIKey: WCGOGKHXYCUUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[(4-phenyloxan-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-N-[(4-phenyloxan-4-yl)methyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.743994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7998726
• LogD (pH = 7.4): 2.8002687
• Log P: 2.8002737
• 摩尔折射率: 128.497 cm^3
• 极化性: 39.93833 Å^3
• 极化表面积: 77.75 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: 2.51
• LOG S: -4.0
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5