N-[2-(piperazin-1-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 588040
• 分子式: C13H20F3N5
• 平均质量: 303.3266096
• 单一同位素质量: 303.16708033
• SMILES: C(F)(F)(F)CCc1nc(ncc1)NCCN1CCNCC1
• Canonical SMILES: FC(CCc1ccnc(n1)NCCN1CCNCC1)(F)F
• InChI: InChI=1S/C13H20F3N5/c14-13(15,16)3-1-11-2-4-18-12(20-11)19-7-10-21-8-5-17-6-9-21/h2,4,17H,1,3,5-10H2,(H,18,19,20)
• InChIKey: NRXVNLGQJAXICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperazin-1-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(piperazin-1-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(2-piperazin-1-ylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.388041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9904675
• LogD (pH = 7.4): -0.6681928
• Log P: 1.150652
• 摩尔折射率: 76.2393 cm^3
• 极化性: 27.783594 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.4
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6