2-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 433866
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(occ1CNc1nc(nc(c1)C1CCNCC1)C)c1ccccc1
• Canonical SMILES: Cc1nc(NCc2coc(n2)c2ccccc2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C20H23N5O/c1-14-23-18(15-7-9-21-10-8-15)11-19(24-14)22-12-17-13-26-20(25-17)16-5-3-2-4-6-16/h2-6,11,13,15,21H,7-10,12H2,1H3,(H,22,23,24)
• InChIKey: MOUHOVVIRMRBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.998892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5702905
• LogD (pH = 7.4): 0.39267406
• Log P: 2.891103
• 摩尔折射率: 112.7785 cm^3
• 极化性: 39.055992 Å^3
• 极化表面积: 75.87 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: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.81
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5