1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine

• ChemBase编号: 550857
• 分子式: C16H24F3N5
• 平均质量: 343.3904696
• 单一同位素质量: 343.19838045
• SMILES: n1c(nc(cc1N1CCC(NCC(F)(F)F)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCC(F)(F)F
• InChI: InChI=1S/C16H24F3N5/c1-12-10-14(22-15(21-12)24-6-2-3-7-24)23-8-4-13(5-9-23)20-11-16(17,18)19/h10,13,20H,2-9,11H2,1H3
• InChIKey: JUKFHNPXAIZNFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine
• IUPAC传统名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine
• 别名: 1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6841197
• LogD (pH = 7.4): 2.2349231
• Log P: 2.675089
• 摩尔折射率: 89.578 cm^3
• 极化性: 32.171257 Å^3
• 极化表面积: 44.29 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: 2.97
• LOG S: -3.23
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5