6-[1-(4-propylpyrimidine-5-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 780771
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(N1CC(c2cc(ncn2)O)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C17H21N5O2/c1-2-4-14-13(8-18-10-19-14)17(24)22-6-3-5-12(9-22)15-7-16(23)21-11-20-15/h7-8,10-12H,2-6,9H2,1H3,(H,20,21,23)
• InChIKey: CGNOSDRJJCGRBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5485455
• LogD (pH = 7.4): 1.5485436
• Log P: 1.5485642
• 摩尔折射率: 90.6059 cm^3
• 极化性: 33.744305 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.18
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4