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

• ChemBase编号: 616732
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(cc(o1)CNc1cc(ncn1)C1CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)c1ncnc(c1)NCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-25-9-7-16(8-10-25)18-12-20(23-14-22-18)21-13-17-11-19(24-26-17)15-5-3-2-4-6-15/h2-6,11-12,14,16H,7-10,13H2,1H3,(H,21,22,23)
• InChIKey: JZBXCEPXCZLGOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.370302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18537448
• LogD (pH = 7.4): 1.579276
• Log P: 2.7770624
• 摩尔折射率: 104.2437 cm^3
• 极化性: 39.819653 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: 2.67
• LOG S: -3.02
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5