5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase编号: 776339
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1(C2CN(C(=O)c3c(nc(nc3)c3sccc3)O)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C17H17N5O2S/c1-10-6-11(2)22(20-10)12-8-21(9-12)17(24)13-7-18-15(19-16(13)23)14-4-3-5-25-14/h3-7,12H,8-9H2,1-2H3,(H,18,19,23)
• InChIKey: FAFGQARYALTNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-2-(2-thienyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.664736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6626573
• LogD (pH = 7.4): 2.6650922
• Log P: 2.665356
• 摩尔折射率: 116.6243 cm^3
• 极化性: 35.704067 Å^3
• 极化表面积: 84.14 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: 0.72
• LOG S: -2.41
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3