4-(1-methyl-1H-pyrazol-4-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 552062
• 分子式: C15H14F3N5O
• 平均质量: 337.2997696
• 单一同位素质量: 337.11504475
• SMILES: c1(c(cc(o1)C)CNc1nc(c2cn(nc2)C)ccn1)C(F)(F)F
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C15H14F3N5O/c1-9-5-10(13(24-9)15(16,17)18)6-20-14-19-4-3-12(22-14)11-7-21-23(2)8-11/h3-5,7-8H,6H2,1-2H3,(H,19,20,22)
• InChIKey: TXLCNKIXOSSVSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.422695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5221438
• LogD (pH = 7.4): 2.5243368
• Log P: 2.524365
• 摩尔折射率: 94.6566 cm^3
• 极化性: 30.384628 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.16
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4