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

• ChemBase编号: 688856
• 分子式: C12H14F2N6
• 平均质量: 280.2765664
• 单一同位素质量: 280.12480092
• SMILES: c1(ncnn1C)c1nc(N2CC(F)(F)CCC2)ncc1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)N1CCCC(C1)(F)F
• InChI: InChI=1S/C12H14F2N6/c1-19-10(16-8-17-19)9-3-5-15-11(18-9)20-6-2-4-12(13,14)7-20/h3,5,8H,2,4,6-7H2,1H3
• InChIKey: HCBOHSQYASIHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-difluoropiperidin-1-yl)-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine
• IUPAC传统名: 2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine
• 别名: 2-(3,3-difluoropiperidin-1-yl)-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8659127
• LogD (pH = 7.4): 1.8662606
• Log P: 1.866265
• 摩尔折射率: 92.2234 cm^3
• 极化性: 25.670227 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.01
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2