6-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 705374
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(N2CC(c3cc(ncn3)O)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C16H22N6O/c1-11-8-17-16(20-15(11)21(2)3)22-6-4-5-12(9-22)13-7-14(23)19-10-18-13/h7-8,10,12H,4-6,9H2,1-3H3,(H,18,19,23)
• InChIKey: SEFRWTAQLOSXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.397224
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9029562
• LogD (pH = 7.4): 2.8911538
• Log P: 2.9768498
• 摩尔折射率: 92.0726 cm^3
• 极化性: 33.090405 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.98
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3