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

• ChemBase编号: 640256
• 分子式: C18H19F3N6
• 平均质量: 376.3788696
• 单一同位素质量: 376.1623293
• SMILES: c1(n(nc(c1)C)CC(CNc1nc(c2cnccc2)ccn1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H19F3N6/c1-12(11-27-16(18(19,20)21)8-13(2)26-27)9-24-17-23-7-5-15(25-17)14-4-3-6-22-10-14/h3-8,10,12H,9,11H2,1-2H3,(H,23,24,25)
• InChIKey: RTXIPBUIGDYCCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.94
• LOG S: -5.09
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 108.1863 cm^3
• 极化性: 36.188766 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.573291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6876204
• LogD (pH = 7.4): 2.7144353
• Log P: 2.7147868