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

• ChemBase编号: 580859
• 分子式: C14H18F3N5
• 平均质量: 313.3214296
• 单一同位素质量: 313.15143026
• SMILES: n1[nH]c(c(c1C)CCNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cc1[nH]nc(c1CCNc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C14H18F3N5/c1-9-12(10(2)22-21-9)5-8-19-13-18-7-4-11(20-13)3-6-14(15,16)17/h4,7H,3,5-6,8H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: UPXIESBSHVXNPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.689443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2967474
• LogD (pH = 7.4): 2.3159368
• Log P: 2.3161857
• 摩尔折射率: 80.261 cm^3
• 极化性: 27.992685 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.46
• LOG S: -3.59
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6