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

• ChemBase编号: 372637
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: c1(nc(nc(c1CC)C)N)N1CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCN(CC1)c1nc(N)nc(c1CC)C
• InChI: InChI=1S/C14H25N5O/c1-3-12-11(2)16-14(15)17-13(12)19-8-6-18(7-9-19)5-4-10-20/h20H,3-10H2,1-2H3,(H2,15,16,17)
• InChIKey: MKAVQOWUCACQAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.926645
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.75335
• LogD (pH = 7.4): 0.103327274
• Log P: 0.90843445
• 摩尔折射率: 83.5523 cm^3
• 极化性: 30.496105 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -0.87
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5