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

• ChemBase编号: 625675
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: n1c(ncc(c1NC)F)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CNc1nc(ncc1F)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24FN5/c1-21-18-17(20)11-22-19(24-18)23-15-7-4-8-25(12-15)16-9-13-5-2-3-6-14(13)10-16/h2-3,5-6,11,15-16H,4,7-10,12H2,1H3,(H2,21,22,23,24)
• InChIKey: XDXGOCMEKDDKNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.147355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17347361
• LogD (pH = 7.4): 1.4710805
• Log P: 3.0082362
• 摩尔折射率: 101.1635 cm^3
• 极化性: 36.555233 Å^3
• 极化表面积: 53.08 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: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -2.79
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4