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

• ChemBase编号: 347314
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: n1c(N2CC(N3CCCCC3)C2)ncc(c1N(C)C)C
• Canonical SMILES: CN(c1nc(ncc1C)N1CC(C1)N1CCCCC1)C
• InChI: InChI=1S/C15H25N5/c1-12-9-16-15(17-14(12)18(2)3)20-10-13(11-20)19-7-5-4-6-8-19/h9,13H,4-8,10-11H2,1-3H3
• InChIKey: TWNPDFYDJGIQGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2331609
• LogD (pH = 7.4): 2.2454338
• Log P: 2.8097408
• 摩尔折射率: 84.7425 cm^3
• 极化性: 31.060835 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 2.04
• LOG S: -1.95
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3