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

• ChemBase编号: 743407
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: n1c(scc1CNc1cc(N2CCOCC2)ncn1)c1ncccn1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H17N7OS/c1-2-17-15(18-3-1)16-22-12(10-25-16)9-19-13-8-14(21-11-20-13)23-4-6-24-7-5-23/h1-3,8,10-11H,4-7,9H2,(H,19,20,21)
• InChIKey: VHUJSMGFILKFPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.79347
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.5801532
• LogD (pH = 7.4): 1.8328489
• Log P: 1.9670261
• 摩尔折射率: 118.3858 cm^3
• 极化性: 35.25577 Å^3
• 极化表面积: 88.95 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: 0.79
• LOG S: -2.46
• 极化表面积: 88.95 Å^2
• 可自由旋转的化学键: 5