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

• ChemBase编号: 500332
• 分子式: C13H16F3N5
• 平均质量: 299.2948496
• 单一同位素质量: 299.1357802
• SMILES: n1n(cc(c1)CNc1nc(ccn1)CCC(F)(F)F)CC
• Canonical SMILES: CCn1ncc(c1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H16F3N5/c1-2-21-9-10(8-19-21)7-18-12-17-6-4-11(20-12)3-5-13(14,15)16/h4,6,8-9H,2-3,5,7H2,1H3,(H,17,18,20)
• InChIKey: UJZRHJRFPRVOPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1627812
• LogD (pH = 7.4): 2.176894
• Log P: 2.177077
• 摩尔折射率: 85.7294 cm^3
• 极化性: 26.321999 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: 1.51
• LOG S: -2.67
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6