2-(6-methoxypyridin-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 553925
• 分子式: C13H12F3N3O
• 平均质量: 283.2490896
• 单一同位素质量: 283.09324668
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H12F3N3O/c1-20-11-3-2-9(8-18-11)12-17-7-5-10(19-12)4-6-13(14,15)16/h2-3,5,7-8H,4,6H2,1H3
• InChIKey: QCKVZLCUFQXCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxypyridin-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-(6-methoxypyridin-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-(6-methoxypyridin-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9604359
• LogD (pH = 7.4): 2.9606845
• Log P: 2.9606876
• 摩尔折射率: 77.3559 cm^3
• 极化性: 25.167316 Å^3
• 极化表面积: 47.9 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.93
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 4