3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 611005
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H27N5O2/c1-14-17(15(2)22-19(26)21-14)7-8-18(25)24-12-4-3-6-16(24)9-13-23-11-5-10-20-23/h5,10-11,16H,3-4,6-9,12-13H2,1-2H3,(H,21,22,26)
• InChIKey: UXGSCTSRCQZCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4,6-dimethyl-5-(3-oxo-3-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}propyl)-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6099536
• LogD (pH = 7.4): 1.6100945
• Log P: 1.6100968
• 摩尔折射率: 111.0264 cm^3
• 极化性: 37.992077 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.2
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6