N4-methyl-N6-(propan-2-yl)-N4-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4,6-triamine

• ChemBase编号: 556869
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(cc(nc1N)NC(C)C)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CC(Nc1cc(nc(n1)N)N(Cc1onc(c1)c1cccnc1)C)C
• InChI: InChI=1S/C17H21N7O/c1-11(2)20-15-8-16(22-17(18)21-15)24(3)10-13-7-14(23-25-13)12-5-4-6-19-9-12/h4-9,11H,10H2,1-3H3,(H3,18,20,21,22)
• InChIKey: RVVQBDMOLKSJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N6-(propan-2-yl)-N4-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4,6-triamine
• IUPAC传统名: N6-isopropyl-N4-methyl-N4-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4,6-triamine
• 别名: N~6~-isopropyl-N~4~-methyl-N~4~-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-2,4,6-pyrimidinetriamine

理论计算性质

JChem

• Acid pKa: 17.047506
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8856513
• LogD (pH = 7.4): 2.131956
• Log P: 2.2671385
• 摩尔折射率: 100.3249 cm^3
• 极化性: 36.78819 Å^3
• 极化表面积: 105.99 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: 3.12
• LOG S: -4.34
• 极化表面积: 105.99 Å^2
• 可自由旋转的化学键: 6