4-(1-phenyl-1H-pyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine

• ChemBase编号: 518449
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NC1CCSC1
• Canonical SMILES: C1SCC(C1)Nc1nccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H17N5S/c1-2-4-15(5-3-1)22-11-13(10-19-22)16-6-8-18-17(21-16)20-14-7-9-23-12-14/h1-6,8,10-11,14H,7,9,12H2,(H,18,20,21)
• InChIKey: DDIHQDKSEWWFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-phenyl-1H-pyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine
• 别名: 4-(1-phenyl-1H-pyrazol-4-yl)-N-(tetrahydro-3-thienyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.69086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9548774
• LogD (pH = 7.4): 2.9569602
• Log P: 2.956987
• 摩尔折射率: 95.7297 cm^3
• 极化性: 37.44609 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.44
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4