6-cyclopropyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 430636
• 分子式: C14H14F3N5
• 平均质量: 309.2896696
• 单一同位素质量: 309.12013013
• SMILES: C(c1nc(nc(c1)C)CNc1cc(C2CC2)ncn1)(F)(F)F
• Canonical SMILES: Cc1nc(CNc2ncnc(c2)C2CC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N5/c1-8-4-11(14(15,16)17)22-13(21-8)6-18-12-5-10(9-2-3-9)19-7-20-12/h4-5,7,9H,2-3,6H2,1H3,(H,18,19,20)
• InChIKey: VEULITIIQKSKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.73912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4439692
• LogD (pH = 7.4): 2.783588
• Log P: 2.7902966
• 摩尔折射率: 76.2011 cm^3
• 极化性: 26.992254 Å^3
• 极化表面积: 63.59 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: 2.46
• LOG S: -2.98
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5