(1-{3-[(2-amino-5-ethylpyrimidin-4-yl)amino]propyl}piperidin-2-yl)methanol

• ChemBase编号: 652245
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(c(cnc1N)CC)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNc1nc(N)ncc1CC
• InChI: InChI=1S/C15H27N5O/c1-2-12-10-18-15(16)19-14(12)17-7-5-9-20-8-4-3-6-13(20)11-21/h10,13,21H,2-9,11H2,1H3,(H3,16,17,18,19)
• InChIKey: JPGQFGPCNBGDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[(2-amino-5-ethylpyrimidin-4-yl)amino]propyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{3-[(2-amino-5-ethylpyrimidin-4-yl)amino]propyl}piperidin-2-yl)methanol
• 别名: (1-{3-[(2-amino-5-ethylpyrimidin-4-yl)amino]propyl}piperidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.111264
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.229744
• LogD (pH = 7.4): -0.6453071
• Log P: 1.2234567
• 摩尔折射率: 88.5072 cm^3
• 极化性: 32.41297 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.77
• LOG S: -1.23
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7