N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 503587
• 分子式: C14H18F3N5
• 平均质量: 313.3214296
• 单一同位素质量: 313.15143026
• SMILES: c1(n(ncc1)C)C(Nc1nc(ccn1)CCC(F)(F)F)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H18F3N5/c1-3-11(12-6-9-19-22(12)2)21-13-18-8-5-10(20-13)4-7-14(15,16)17/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,18,20,21)
• InChIKey: LMXUKFICPFMUHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.740461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6663961
• LogD (pH = 7.4): 2.6792016
• Log P: 2.6793675
• 摩尔折射率: 89.8011 cm^3
• 极化性: 28.1324 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.06
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6