2-{4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 523449
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc(N2CC(c3ncc[nH]3)CCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H21N5O/c1-13-11-17(23-19(22-13)15-6-2-3-7-16(15)25)24-10-4-5-14(12-24)18-20-8-9-21-18/h2-3,6-9,11,14,25H,4-5,10,12H2,1H3,(H,20,21)
• InChIKey: SAFZIWNUZBXPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-[3-(1H-imidazol-2-yl)-1-piperidinyl]-6-methyl-2-pyrimidinyl}phenol

理论计算性质

JChem

• Acid pKa: 7.536366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2102056
• LogD (pH = 7.4): 3.040773
• Log P: 3.0464416
• 摩尔折射率: 108.4856 cm^3
• 极化性: 37.128452 Å^3
• 极化表面积: 77.93 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: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.22
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3