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

• ChemBase编号: 460795
• 分子式: C13H14F3N5
• 平均质量: 297.2789696
• 单一同位素质量: 297.12013013
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC(c1ncncc1)C
• Canonical SMILES: CC(c1ccncn1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H14F3N5/c1-9(11-4-6-17-8-19-11)20-12-18-7-3-10(21-12)2-5-13(14,15)16/h3-4,6-9H,2,5H2,1H3,(H,18,20,21)
• InChIKey: IZFODWQQEOTJSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7426405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.106231
• LogD (pH = 7.4): 2.1189694
• Log P: 2.1191347
• 摩尔折射率: 72.7134 cm^3
• 极化性: 25.962526 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.07
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5