5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 753439
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: c1(ncc(CN2CC(CCc3ccc(F)cc3)CCC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCCC(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4/c1-16(2)25-21-23-12-19(13-24-21)15-26-11-3-4-18(14-26)6-5-17-7-9-20(22)10-8-17/h7-10,12-13,16,18H,3-6,11,14-15H2,1-2H3,(H,23,24,25)
• InChIKey: MTEIXBVYMCPPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-N-isopropylpyrimidin-2-amine
• 别名: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)-N-isopropyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.503524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4311965
• LogD (pH = 7.4): 3.1843889
• Log P: 4.2970614
• 摩尔折射率: 106.6992 cm^3
• 极化性: 39.89613 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.33
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7