2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 721172
• 分子式: C17H18F3N3
• 平均质量: 321.3401296
• 单一同位素质量: 321.14528225
• SMILES: n1c(c2cc(C(N3CCCC3)C)ccc2)nccc1C(F)(F)F
• Canonical SMILES: CC(c1cccc(c1)c1nccc(n1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C17H18F3N3/c1-12(23-9-2-3-10-23)13-5-4-6-14(11-13)16-21-8-7-15(22-16)17(18,19)20/h4-8,11-12H,2-3,9-10H2,1H3
• InChIKey: NDMMOHBDSZSHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-4-(trifluoromethyl)pyrimidine
• 别名: 2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-4-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91923594
• LogD (pH = 7.4): 2.35587
• Log P: 4.381048
• 摩尔折射率: 94.2376 cm^3
• 极化性: 31.614723 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.54
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3