2-amino-6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase编号: 824388
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(N2CCN(Cc3ncc(cc3)CC)CC2)cc(nc1N)O
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C16H22N6O/c1-2-12-3-4-13(18-10-12)11-21-5-7-22(8-6-21)14-9-15(23)20-16(17)19-14/h3-4,9-10H,2,5-8,11H2,1H3,(H3,17,19,20,23)
• InChIKey: DCIUVNPRWYUVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• 别名: 2-amino-6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.552533
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5414397
• LogD (pH = 7.4): 2.2620292
• Log P: 2.2863712
• 摩尔折射率: 92.031 cm^3
• 极化性: 33.730553 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -0.67
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4