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

• ChemBase编号: 329538
• 分子式: C19H22F3N3
• 平均质量: 349.3932896
• 单一同位素质量: 349.17658238
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)c1nccc(n1)CCC(F)(F)F)N1CCCC1
• InChI: InChI=1S/C19H22F3N3/c1-14(25-11-2-3-12-25)15-5-4-6-16(13-15)18-23-10-8-17(24-18)7-9-19(20,21)22/h4-6,8,10,13-14H,2-3,7,9,11-12H2,1H3
• InChIKey: PYQGUHBXFLFONB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0185587
• LogD (pH = 7.4): 2.4533653
• Log P: 4.481713
• 摩尔折射率: 103.2386 cm^3
• 极化性: 35.211136 Å^3
• 极化表面积: 29.02 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: 3.67
• LOG S: -3.87
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5