4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 542609
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1c(N2CC(N3C(C)CCCC3)C2)cc(nc1N)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C17H28N6O/c1-13-4-2-3-5-23(13)14-11-22(12-14)16-10-15(19-17(18)20-16)21-6-8-24-9-7-21/h10,13-14H,2-9,11-12H2,1H3,(H2,18,19,20)
• InChIKey: VEZJEIAGENHBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.018997
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3380377
• LogD (pH = 7.4): 1.3521664
• Log P: 2.2599256
• 摩尔折射率: 98.2085 cm^3
• 极化性: 35.931328 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.93
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3