2-{[5-(5-fluoro-2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}propane-1,3-diol

• ChemBase编号: 495125
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(c(nc(nc1)NC(CO)CO)c1ccc(cc1)C)c1c(ccc(c1)F)C
• Canonical SMILES: OCC(Nc1ncc(c(n1)c1ccc(cc1)C)c1cc(F)ccc1C)CO
• InChI: InChI=1S/C21H22FN3O2/c1-13-3-6-15(7-4-13)20-19(18-9-16(22)8-5-14(18)2)10-23-21(25-20)24-17(11-26)12-27/h3-10,17,26-27H,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: RNFUYFXUYYPNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(5-fluoro-2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}propane-1,3-diol
• IUPAC传统名: 2-{[5-(5-fluoro-2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}propane-1,3-diol
• 别名: 2-{[5-(5-fluoro-2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 13.515825
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.7253313
• LogD (pH = 7.4): 3.73064
• Log P: 3.7307084
• 摩尔折射率: 105.3161 cm^3
• 极化性: 41.523693 Å^3
• 极化表面积: 78.27 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: 4
• 质子供体: 3
• Log P: 3.64
• LOG S: -4.99
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6