6-(methoxymethyl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 774402
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: n1c(scc1CNc1ncnc(c1)COC)c1ncccn1
• Canonical SMILES: COCc1ncnc(c1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C14H14N6OS/c1-21-7-10-5-12(19-9-18-10)17-6-11-8-22-14(20-11)13-15-3-2-4-16-13/h2-5,8-9H,6-7H2,1H3,(H,17,18,19)
• InChIKey: UAYLVQPQBXRMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.372854
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3873256
• LogD (pH = 7.4): 1.4018085
• Log P: 1.4019964
• 摩尔折射率: 105.6141 cm^3
• 极化性: 31.15046 Å^3
• 极化表面积: 85.71 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: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.35
• 极化表面积: 85.71 Å^2
• 可自由旋转的化学键: 6