4,5-dimethyl-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 325258
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(N2CC(C2)N2CCCCC2)nc(nc(c1C)C)N
• Canonical SMILES: Nc1nc(N2CC(C2)N2CCCCC2)c(c(n1)C)C
• InChI: InChI=1S/C14H23N5/c1-10-11(2)16-14(15)17-13(10)19-8-12(9-19)18-6-4-3-5-7-18/h12H,3-9H2,1-2H3,(H2,15,16,17)
• InChIKey: GKSAVHZXHCUWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4,5-dimethyl-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidin-2-amine
• 别名: 4,5-dimethyl-6-(3-piperidin-1-ylazetidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.801615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0175247
• LogD (pH = 7.4): 0.9491314
• Log P: 2.0041413
• 摩尔折射率: 79.6058 cm^3
• 极化性: 29.14198 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.83
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2