5-fluoro-N4,N4-dimethyl-N2-[1-(oxan-4-yl)piperidin-4-yl]pyrimidine-2,4-diamine

• ChemBase编号: 481905
• 分子式: C16H26FN5O
• 平均质量: 323.4089432
• 单一同位素质量: 323.2121387
• SMILES: n1c(c(cnc1NC1CCN(CC1)C1CCOCC1)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)NC1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C16H26FN5O/c1-21(2)15-14(17)11-18-16(20-15)19-12-3-7-22(8-4-12)13-5-9-23-10-6-13/h11-13H,3-10H2,1-2H3,(H,18,19,20)
• InChIKey: OUMISWCPDQFFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[1-(oxan-4-yl)piperidin-4-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[1-(oxan-4-yl)piperidin-4-yl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.636835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4092047
• LogD (pH = 7.4): -0.8448248
• Log P: 1.0344951
• 摩尔折射率: 91.7472 cm^3
• 极化性: 33.37434 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.1
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4