N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 759900
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1c(ncnc1NCC1(c2ccc(cc2)F)COCC1)C1CCNCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNc1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C20H25FN4O/c21-17-3-1-16(2-4-17)20(7-10-26-13-20)12-23-19-11-18(24-14-25-19)15-5-8-22-9-6-15/h1-4,11,14-15,22H,5-10,12-13H2,(H,23,24,25)
• InChIKey: SAFLZHHCDGFEMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.090096
• LogD (pH = 7.4): -0.33153617
• Log P: 2.1395516
• 摩尔折射率: 101.5007 cm^3
• 极化性: 37.94513 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.18
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5