N,N,4,5-tetramethyl-6-[4-(piperidin-1-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 612745
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCC(CC1)N1CCCCC1)N(C)C
• InChI: InChI=1S/C18H31N5/c1-14-15(2)19-18(21(3)4)20-17(14)23-12-8-16(9-13-23)22-10-6-5-7-11-22/h16H,5-13H2,1-4H3
• InChIKey: JYCJOLVUMZSYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4,5-tetramethyl-6-[4-(piperidin-1-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: N,N,4,5-tetramethyl-6-[4-(piperidin-1-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-(1,4'-bipiperidin-1'-yl)-N,N,5,6-tetramethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9636297
• LogD (pH = 7.4): 0.5015056
• Log P: 3.0610306
• 摩尔折射率: 99.0648 cm^3
• 极化性: 36.50979 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: 3.61
• LOG S: -3.59
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3