6-amino-2-(2-{[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}ethyl)pyrimidin-4-ol

• ChemBase编号: 524991
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(nc(cc(n1)CC)NCCc1nc(cc(n1)O)N)N1CCOCC1
• Canonical SMILES: CCc1cc(NCCc2nc(N)cc(n2)O)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H23N7O2/c1-2-11-9-14(22-16(19-11)23-5-7-25-8-6-23)18-4-3-13-20-12(17)10-15(24)21-13/h9-10H,2-8H2,1H3,(H,18,19,22)(H3,17,20,21,24)
• InChIKey: WGLBCLDUCZBFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2-(2-{[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}ethyl)pyrimidin-4-ol
• IUPAC传统名: 6-amino-2-(2-{[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}ethyl)pyrimidin-4-ol
• 别名: 6-amino-2-{2-[(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)amino]ethyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.356978
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.5448073
• LogD (pH = 7.4): 1.844787
• Log P: 2.218243
• 摩尔折射率: 98.6924 cm^3
• 极化性: 34.964394 Å^3
• 极化表面积: 122.31 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: 3
• Log P: 2.34
• LOG S: -3.72
• 极化表面积: 122.31 Å^2
• 可自由旋转的化学键: 6