4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 497604
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1c(N2CC(c3ncc[nH]3)CCC2)cc(nc1N)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H23N7O/c17-16-20-13(22-6-8-24-9-7-22)10-14(21-16)23-5-1-2-12(11-23)15-18-3-4-19-15/h3-4,10,12H,1-2,5-9,11H2,(H,18,19)(H2,17,20,21)
• InChIKey: YIXXHVIVOIYRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-[3-(1H-imidazol-2-yl)-1-piperidinyl]-6-(4-morpholinyl)-2-pyrimidinamine

理论计算性质

JChem

• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.472154
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7054764
• LogD (pH = 7.4): 1.262108
• Log P: 1.5163022
• 摩尔折射率: 94.9651 cm^3
• 极化性: 34.122513 Å^3

Provided by Chembridge

• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.0