6-(4-methylpiperazin-1-yl)-N4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 380487
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1c(N2CCN(CC2)C)cc(nc1N)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1cc(nc(n1)N)N1CCN(CC1)C)C
• InChI: InChI=1S/C17H27N7O/c1-12(2)8-14-9-13(22-25-14)11-19-15-10-16(21-17(18)20-15)24-6-4-23(3)5-7-24/h9-10,12H,4-8,11H2,1-3H3,(H3,18,19,20,21)
• InChIKey: BSGIVNITUWGWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methylpiperazin-1-yl)-N4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-(4-methylpiperazin-1-yl)-N4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-[(5-isobutylisoxazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.010946
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.84963053
• LogD (pH = 7.4): 1.7649295
• Log P: 2.140614
• 摩尔折射率: 103.0239 cm^3
• 极化性: 36.677383 Å^3
• 极化表面积: 96.34 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: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.07
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 6