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

• ChemBase编号: 491801
• 分子式: C16H21F3N6
• 平均质量: 354.3733496
• 单一同位素质量: 354.17797936
• SMILES: n1(c(nnc1)CNc1nc(ccn1)CCC(F)(F)F)C1CCCCC1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1nncn1C1CCCCC1)(F)F
• InChI: InChI=1S/C16H21F3N6/c17-16(18,19)8-6-12-7-9-20-15(23-12)21-10-14-24-22-11-25(14)13-4-2-1-3-5-13/h7,9,11,13H,1-6,8,10H2,(H,20,21,23)
• InChIKey: JFEBDSIAJNFWLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.553676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.396181
• LogD (pH = 7.4): 2.4094284
• Log P: 2.4096003
• 摩尔折射率: 90.4863 cm^3
• 极化性: 32.07634 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.02
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6