[1-(2-amino-5-ethylpyrimidin-4-yl)-3-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 518937
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(nc(ncc1CC)N)N1CC(CN(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nc(N)ncc1CC)CN(C)C
• InChI: InChI=1S/C15H27N5O/c1-4-12-8-17-14(16)18-13(12)20-7-5-6-15(10-20,11-21)9-19(2)3/h8,21H,4-7,9-11H2,1-3H3,(H2,16,17,18)
• InChIKey: KSHYKWZKNCRPOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.030349
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0518937
• LogD (pH = 7.4): -0.3390254
• Log P: 1.300631
• 摩尔折射率: 88.0409 cm^3
• 极化性: 32.41247 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: 0.82
• LOG S: -1.25
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5