N-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 693967
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C19H19N5O2/c25-18(16-13-17(26-23-16)14-5-2-1-3-6-14)24-11-7-15(8-12-24)22-19-20-9-4-10-21-19/h1-6,9-10,13,15H,7-8,11-12H2,(H,20,21,22)
• InChIKey: PRSZSPMESMGBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: N-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: N-{1-[(5-phenyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.167865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6235536
• LogD (pH = 7.4): 1.6267557
• Log P: 1.6267967
• 摩尔折射率: 99.3386 cm^3
• 极化性: 37.5329 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.35
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4