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

• ChemBase编号: 522985
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: c1(nc(nc(c1)C(C)C)N)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C16H27N5/c1-11(2)14-8-15(19-16(17)18-14)20-9-13(10-20)21-7-5-4-6-12(21)3/h8,11-13H,4-7,9-10H2,1-3H3,(H2,17,18,19)
• InChIKey: MKGNBHZGVBVCOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.967907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8500456
• LogD (pH = 7.4): 2.01639
• Log P: 3.150817
• 摩尔折射率: 88.1848 cm^3
• 极化性: 32.901505 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.7
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3