4-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 823628
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1c(N2CCN(Cc3cc(no3)C(C)C)CC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1nc(N)nc(c1)N1CCN(CC1)Cc1onc(c1)C(C)C)C
• InChI: InChI=1S/C18H28N6O2/c1-12(2)15-9-14(26-22-15)11-23-5-7-24(8-6-23)16-10-17(25-13(3)4)21-18(19)20-16/h9-10,12-13H,5-8,11H2,1-4H3,(H2,19,20,21)
• InChIKey: ZSXDTOQPWXSGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-isopropoxy-6-{4-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-isopropoxy-6-{4-[(3-isopropylisoxazol-5-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.343102
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1098483
• LogD (pH = 7.4): 2.919832
• Log P: 3.0432978
• 摩尔折射率: 103.83 cm^3
• 极化性: 38.065784 Å^3
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.0
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6