4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 415304
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c(onc1C)C)CN1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C15H21N5O/c1-10-13(11(2)21-19-10)9-20-7-4-12(5-8-20)14-3-6-17-15(16)18-14/h3,6,12H,4-5,7-9H2,1-2H3,(H2,16,17,18)
• InChIKey: JWIPZBOOXPCCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: 4-{1-[(3,5-dimethylisoxazol-4-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7359735
• LogD (pH = 7.4): 0.045087986
• Log P: 0.93754154
• 摩尔折射率: 83.4823 cm^3
• 极化性: 30.557089 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -0.44
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 3