N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 661656
• 分子式: C13H12F3N3
• 平均质量: 267.2496896
• 单一同位素质量: 267.09833206
• SMILES: C(c1c(CN(c2ncncc2)C)cccc1)(F)(F)F
• Canonical SMILES: CN(c1ccncn1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H12F3N3/c1-19(12-6-7-17-9-18-12)8-10-4-2-3-5-11(10)13(14,15)16/h2-7,9H,8H2,1H3
• InChIKey: BXURLXWKBHJEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyrimidin-4-amine
• 别名: N-methyl-N-[2-(trifluoromethyl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• 极化性: 24.020681 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1653256
• LogD (pH = 7.4): 3.351527
• Log P: 3.3545585
• 摩尔折射率: 68.0507 cm^3

Provided by Chembridge

• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.27