N2-[1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 817305
• 分子式: C17H28FN5
• 平均质量: 321.4361232
• 单一同位素质量: 321.23287414
• SMILES: n1c(ncc(c1NC)F)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: CNc1nc(ncc1F)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C17H28FN5/c1-19-16-15(18)10-20-17(22-16)21-14-8-5-9-23(12-14)11-13-6-3-2-4-7-13/h10,13-14H,2-9,11-12H2,1H3,(H2,19,20,21,22)
• InChIKey: YMXYNIMQRKKSOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.147865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3352373
• LogD (pH = 7.4): 1.1123171
• Log P: 3.0097296
• 摩尔折射率: 94.5611 cm^3
• 极化性: 34.491108 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 2.79
• LOG S: -2.92
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5