N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 447939
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1nc(oc1C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CNc1nccc(n1)c1c(C)nn(c1C)C)c1cccs1
• InChI: InChI=1S/C19H20N6OS/c1-11-17(12(2)25(4)24-11)14-7-8-20-19(23-14)21-10-15-13(3)26-18(22-15)16-6-5-9-27-16/h5-9H,10H2,1-4H3,(H,20,21,23)
• InChIKey: BZPRAOJMEUTKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.797009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7392678
• LogD (pH = 7.4): 2.7424421
• Log P: 2.742483
• 摩尔折射率: 128.2119 cm^3
• 极化性: 40.85485 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.44
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5