N-[(2-chloropyridin-3-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 862466
• 分子式: C14H14ClF3N4
• 平均质量: 330.7359696
• 单一同位素质量: 330.08590881
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1cccnc1Cl
• InChI: InChI=1S/C14H14ClF3N4/c1-22(9-10-3-2-7-19-12(10)15)13-20-8-5-11(21-13)4-6-14(16,17)18/h2-3,5,7-8H,4,6,9H2,1H3
• InChIKey: QBVXJIXXGIZIRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6242926
• LogD (pH = 7.4): 3.6340976
• Log P: 3.6342242
• 摩尔折射率: 80.0214 cm^3
• 极化性: 28.800173 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.22
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5