5-fluoro-N4-methyl-N2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-2,4-diamine

• ChemBase编号: 544923
• 分子式: C18H24FN5
• 平均质量: 329.4150632
• 单一同位素质量: 329.20157401
• SMILES: n1c(ncc(c1NC)F)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: CNc1nc(ncc1F)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C18H24FN5/c1-20-17-16(19)12-21-18(23-17)22-15-8-5-10-24(13-15)11-9-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H2,20,21,22,23)
• InChIKey: BLARJYTUTWYDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4-methyl-N2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4-methyl-N2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~-methyl-N~2~-[1-(2-phenylethyl)-3-piperidinyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 15.147852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10504501
• LogD (pH = 7.4): 1.6320751
• Log P: 2.9085805
• 摩尔折射率: 98.1837 cm^3
• 极化性: 35.51936 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.43
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6