1-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol

• ChemBase编号: 522152
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(c(c(nc1N)CC)C)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: CCc1nc(N)nc(c1C)NCC(COc1cccc(c1)OC)O
• InChI: InChI=1S/C17H24N4O3/c1-4-15-11(2)16(21-17(18)20-15)19-9-12(22)10-24-14-7-5-6-13(8-14)23-3/h5-8,12,22H,4,9-10H2,1-3H3,(H3,18,19,20,21)
• InChIKey: KKPQFTFQZIUAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol
• 别名: 1-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.071503
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.41139382
• LogD (pH = 7.4): 1.6918272
• Log P: 2.168202
• 摩尔折射率: 95.1135 cm^3
• 极化性: 35.13393 Å^3
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.04
• LOG S: -3.21
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 8