4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine

• ChemBase编号: 336815
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NC1CCSC1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NC1CCSC1)C)c1ccccc1
• InChI: InChI=1S/C19H21N5S/c1-13-18(14(2)24(23-13)16-6-4-3-5-7-16)17-8-10-20-19(22-17)21-15-9-11-25-12-15/h3-8,10,15H,9,11-12H2,1-2H3,(H,20,21,22)
• InChIKey: ZSXIPHNMZNHYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(tetrahydro-3-thienyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.686201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2853649
• LogD (pH = 7.4): 3.2878861
• Log P: 3.2879183
• 摩尔折射率: 105.4709 cm^3
• 极化性: 40.973907 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: 3.32
• LOG S: -4.59
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4