2-(3-{3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 587835
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(cc(n1)CC)c1cc(c2nn(cc2)CCO)ccc1)N(C)C
• Canonical SMILES: OCCn1ccc(n1)c1cccc(c1)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C19H23N5O/c1-4-16-13-18(21-19(20-16)23(2)3)15-7-5-6-14(12-15)17-8-9-24(22-17)10-11-25/h5-9,12-13,25H,4,10-11H2,1-3H3
• InChIKey: PYTUTNKYYIAIBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{3-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]phenyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-{3-[2-(dimethylamino)-6-ethyl-4-pyrimidinyl]phenyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.399369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.443036
• LogD (pH = 7.4): 3.4719985
• Log P: 3.4723809
• 摩尔折射率: 111.0394 cm^3
• 极化性: 39.93569 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.43
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6