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

• ChemBase编号: 525863
• 分子式: C12H14F3N5
• 平均质量: 285.2682696
• 单一同位素质量: 285.12013013
• SMILES: n1[nH]c(cc1CNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cc1[nH]nc(c1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H14F3N5/c1-8-6-10(20-19-8)7-17-11-16-5-3-9(18-11)2-4-12(13,14)15/h3,5-6H,2,4,7H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: HHYQYEWNSKBGJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.89573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9637308
• LogD (pH = 7.4): 1.9774482
• Log P: 1.9776262
• 摩尔折射率: 70.3923 cm^3
• 极化性: 24.5185 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.64
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5