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

• ChemBase编号: 585765
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-15-23-19(17-9-6-10-22-13-17)12-21(24-15)26(2)14-18-11-20(27-25-18)16-7-4-3-5-8-16/h3-5,7-8,11-12,17,22H,6,9-10,13-14H2,1-2H3
• InChIKey: LPBKBWHVAKOQCG-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-3-yl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(5-phenylisoxazol-3-yl)methyl]-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20316319
• LogD (pH = 7.4): 1.3602544
• Log P: 3.6271396
• 摩尔折射率: 107.504 cm^3
• 极化性: 41.588703 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: 2.85
• LOG S: -3.28
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5