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

• ChemBase编号: 517793
• 分子式: C14H18F3N5
• 平均质量: 313.3214296
• 单一同位素质量: 313.15143026
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H18F3N5/c1-9(7-12-8-10(2)21-22-12)19-13-18-6-4-11(20-13)3-5-14(15,16)17/h4,6,8-9H,3,5,7H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: QQKPPJCJYTYFMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.929107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2066412
• LogD (pH = 7.4): 2.2242708
• Log P: 2.224499
• 摩尔折射率: 79.518 cm^3
• 极化性: 28.06346 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: 2.35
• LOG S: -3.49
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6