1-[4-methyl-2-({[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}amino)pyrimidin-5-yl]ethan-1-one

• ChemBase编号: 773930
• 分子式: C15H14N6OS
• 平均质量: 326.37626
• 单一同位素质量: 326.0949801
• SMILES: n1c(scc1CNc1nc(c(cn1)C(=O)C)C)c1ncccn1
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H14N6OS/c1-9-12(10(2)22)7-19-15(20-9)18-6-11-8-23-14(21-11)13-16-4-3-5-17-13/h3-5,7-8H,6H2,1-2H3,(H,18,19,20)
• InChIKey: HNSAUZWYZRFRJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-({[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}amino)pyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-2-({[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}amino)pyrimidin-5-yl]ethanone
• 别名: 1-(4-methyl-2-{[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.515116
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1419603
• LogD (pH = 7.4): 1.1437384
• Log P: 1.1437614
• 摩尔折射率: 109.196 cm^3
• 极化性: 32.288788 Å^3
• 极化表面积: 93.55 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: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.24
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 5