6-methyl-2-(piperidin-1-yl)-N-(piperidin-3-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 741703
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: c1(nc(cc(n1)C)NCC1CNCCC1)N1CCCCC1
• Canonical SMILES: Cc1cc(NCC2CCCNC2)nc(n1)N1CCCCC1
• InChI: InChI=1S/C16H27N5/c1-13-10-15(18-12-14-6-5-7-17-11-14)20-16(19-13)21-8-3-2-4-9-21/h10,14,17H,2-9,11-12H2,1H3,(H,18,19,20)
• InChIKey: LGVCNIDFZDTFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(piperidin-1-yl)-N-(piperidin-3-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-(piperidin-1-yl)-N-(piperidin-3-ylmethyl)pyrimidin-4-amine
• 别名: 6-methyl-2-piperidin-1-yl-N-(piperidin-3-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9682088
• LogD (pH = 7.4): -1.125249
• Log P: 2.031453
• 摩尔折射率: 89.2133 cm^3
• 极化性: 32.902245 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.15
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4