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

• ChemBase编号: 692596
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(cc(o1)CNc1nc(nc(c1)C1CNCCC1)C)c1ccccc1
• Canonical SMILES: Cc1nc(NCc2onc(c2)c2ccccc2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C20H23N5O/c1-14-23-18(16-8-5-9-21-12-16)11-20(24-14)22-13-17-10-19(25-26-17)15-6-3-2-4-7-15/h2-4,6-7,10-11,16,21H,5,8-9,12-13H2,1H3,(H,22,23,24)
• InChIKey: FXMIIKPDXUVRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-[(3-phenylisoxazol-5-yl)methyl]-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.654379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23867288
• LogD (pH = 7.4): 0.93961805
• Log P: 3.2093506
• 摩尔折射率: 103.4194 cm^3
• 极化性: 39.741314 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: 2.87
• LOG S: -3.19
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5