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

• ChemBase编号: 432427
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(nc(cs1)CCNc1nc(c(cn1)C(=O)C)C)c1nccnc1
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H16N6OS/c1-10-13(11(2)23)7-20-16(21-10)19-4-3-12-9-24-15(22-12)14-8-17-5-6-18-14/h5-9H,3-4H2,1-2H3,(H,19,20,21)
• InChIKey: TZDZQCUPBSDWNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.914089
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.565264
• LogD (pH = 7.4): 0.5673173
• Log P: 0.56734353
• 摩尔折射率: 102.2704 cm^3
• 极化性: 34.68302 Å^3
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.02
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 6