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

• ChemBase编号: 781682
• 分子式: C13H16F3N5
• 平均质量: 299.2948496
• 单一同位素质量: 299.1357802
• SMILES: c1(c([nH]nc1C)C)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1[nH]nc(c1CNc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C13H16F3N5/c1-8-11(9(2)21-20-8)7-18-12-17-6-4-10(19-12)3-5-13(14,15)16/h4,6H,3,5,7H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: FABDCLFTRGTFMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.487227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0104837
• LogD (pH = 7.4): 2.0273066
• Log P: 2.0275245
• 摩尔折射率: 75.506 cm^3
• 极化性: 26.251375 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: 2.05
• LOG S: -3.13
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5