4-(morpholin-4-yl)-6-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 481409
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1c(cc(nc1N)N1CCC(Oc2ncccn2)CC1)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C17H23N7O2/c18-16-21-14(12-15(22-16)24-8-10-25-11-9-24)23-6-2-13(3-7-23)26-17-19-4-1-5-20-17/h1,4-5,12-13H,2-3,6-11H2,(H2,18,21,22)
• InChIKey: KEVGXJVEHOBSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-yl)-6-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(morpholin-4-yl)-6-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-morpholin-4-yl-6-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.023426
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.23504314
• LogD (pH = 7.4): 1.3921456
• Log P: 1.4935848
• 摩尔折射率: 100.5219 cm^3
• 极化性: 36.304764 Å^3
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.22
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 4