6-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 617023
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1c(N2CCN(Cc3cc(no3)C(C)C)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C15H23N7O/c1-10(2)12-7-11(23-20-12)9-21-3-5-22(6-4-21)14-8-13(16)18-15(17)19-14/h7-8,10H,3-6,9H2,1-2H3,(H4,16,17,18,19)
• InChIKey: ZFXKYBMHJGSEII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.078802
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7906592
• LogD (pH = 7.4): 1.419229
• Log P: 1.59866
• 摩尔折射率: 92.8998 cm^3
• 极化性: 33.004837 Å^3
• 极化表面积: 110.33 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: 2
• Log P: 0.45
• LOG S: -0.89
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 4