N,2-dimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 600564
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-15-23-19(16-8-10-22-11-9-16)13-21(24-15)26(2)14-18-12-20(27-25-18)17-6-4-3-5-7-17/h3-7,12-13,16,22H,8-11,14H2,1-2H3
• InChIKey: ORFOYCRQALZORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(5-phenylisoxazol-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: 1
• LogD (pH = 5.5): 0.04483003
• LogD (pH = 7.4): 0.9837364
• Log P: 3.4812
• 摩尔折射率: 107.658 cm^3
• 极化性: 41.58908 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 2.69
• LOG S: -3.14
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5