5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-(3-phenylpiperidin-1-yl)pyrimidine

• ChemBase编号: 451306
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(c2nc(N3CC(c4ccccc4)CCC3)ncc2C)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-14-11-20-19(23-17(14)18-21-13-22-24(18)2)25-10-6-9-16(12-25)15-7-4-3-5-8-15/h3-5,7-8,11,13,16H,6,9-10,12H2,1-2H3
• InChIKey: GIPKEDZLEZAWAA-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)-2-(3-phenylpiperidin-1-yl)pyrimidine
• IUPAC传统名: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-(3-phenylpiperidin-1-yl)pyrimidine
• 别名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-(3-phenylpiperidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8508296
• LogD (pH = 7.4): 3.8510873
• Log P: 3.8510907
• 摩尔折射率: 121.6538 cm^3
• 极化性: 37.407562 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.66
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3