N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 537320
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NCCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCNc1nccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H18N6S/c1-14-18(26-13-22-14)8-10-21-19-20-9-7-17(24-19)15-11-23-25(12-15)16-5-3-2-4-6-16/h2-7,9,11-13H,8,10H2,1H3,(H,20,21,24)
• InChIKey: VOGPWUBEBNZFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.49588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2521572
• LogD (pH = 7.4): 3.2558827
• Log P: 3.2559304
• 摩尔折射率: 105.05 cm^3
• 极化性: 40.44628 Å^3
• 极化表面积: 68.52 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: 3.75
• LOG S: -5.04
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6