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

• ChemBase编号: 682227
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(ncc(cn1)CC)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNc1ncc(cn1)CC
• InChI: InChI=1S/C15H26N4O/c1-2-13-9-17-15(18-10-13)16-6-4-8-19-7-3-5-14(11-19)12-20/h9-10,14,20H,2-8,11-12H2,1H3,(H,16,17,18)
• InChIKey: QOZALRNMNPGFCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -1.61

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.396602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1344645
• LogD (pH = 7.4): -0.5309811
• Log P: 1.058111
• 摩尔折射率: 83.8323 cm^3
• 极化性: 31.274025 Å^3
• 极化表面积: 61.28 Å^2