6-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 446308
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)c2cc(O)nc(n2)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H22N6O/c1-3-14-10-18(24-16(22-14)4-7-19-24)23-8-5-13(6-9-23)15-11-17(25)21-12(2)20-15/h4,7,10-11,13H,3,5-6,8-9H2,1-2H3,(H,20,21,25)
• InChIKey: IKAVQZCZLBQWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• 别名: 6-[1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1189477
• LogD (pH = 7.4): 3.1190324
• Log P: 3.1190355
• 摩尔折射率: 106.6447 cm^3
• 极化性: 35.716595 Å^3
• 极化表面积: 79.44 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: 0.98
• LOG S: -2.5
• 极化表面积: 79.44 Å^2
• 可自由旋转的化学键: 3