N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 697374
• 分子式: C16H23F3N4
• 平均质量: 328.3758296
• 单一同位素质量: 328.18748142
• SMILES: n1c(C(F)(F)F)nccc1NC1(CN2CCCC2)CCCCC1
• Canonical SMILES: FC(c1nccc(n1)NC1(CCCCC1)CN1CCCC1)(F)F
• InChI: InChI=1S/C16H23F3N4/c17-16(18,19)14-20-9-6-13(21-14)22-15(7-2-1-3-8-15)12-23-10-4-5-11-23/h6,9H,1-5,7-8,10-12H2,(H,20,21,22)
• InChIKey: HBZGRHQOOZKBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.468992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19002527
• LogD (pH = 7.4): 1.5688773
• Log P: 3.6800187
• 摩尔折射率: 85.3281 cm^3
• 极化性: 31.069063 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.43
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5