N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 858478
• 分子式: C12H12F3N3O
• 平均质量: 271.2383896
• 单一同位素质量: 271.09324668
• SMILES: n1c(C(F)(F)F)nccc1N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(c1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C12H12F3N3O/c1-8-3-4-9(19-8)7-18(2)10-5-6-16-11(17-10)12(13,14)15/h3-6H,7H2,1-2H3
• InChIKey: VGBWCEROVILJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3861315
• LogD (pH = 7.4): 3.3861725
• Log P: 3.386173
• 摩尔折射率: 65.2522 cm^3
• 极化性: 22.8281 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.23
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4