(2S)-2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]-2-phenylethan-1-ol

• ChemBase编号: 824226
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n1c(nc(cc1N[C@@H](c1ccccc1)CO)C)c1ccccc1
• Canonical SMILES: OC[C@H](c1ccccc1)Nc1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O/c1-14-12-18(21-17(13-23)15-8-4-2-5-9-15)22-19(20-14)16-10-6-3-7-11-16/h2-12,17,23H,13H2,1H3,(H,20,21,22)/t17-/m1/s1
• InChIKey: VEMONQPNXSPSJV-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]-2-phenylethan-1-ol
• IUPAC传统名: (2S)-2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]-2-phenylethanol
• 别名: (2S)-2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 15.006111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0881095
• LogD (pH = 7.4): 3.8486636
• Log P: 3.8763843
• 摩尔折射率: 103.8073 cm^3
• 极化性: 35.636707 Å^3
• 极化表面积: 58.04 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: 3.59
• LOG S: -4.5
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5