2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-6-(piperidin-3-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 62904
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: c1(Nc2nc(nc(c2)CC2CNCCC2)C)ncc(s1)C
• Canonical SMILES: Cc1nc(CC2CCCNC2)cc(n1)Nc1ncc(s1)C
• InChI: InChI=1S/C15H21N5S/c1-10-8-17-15(21-10)20-14-7-13(18-11(2)19-14)6-12-4-3-5-16-9-12/h7-8,12,16H,3-6,9H2,1-2H3,(H,17,18,19,20)
• InChIKey: JROBRJZCXUHGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-6-(piperidin-3-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-6-(piperidin-3-ylmethyl)pyrimidin-4-amine
• 别名: (2-Methyl-6-piperidin-3-ylmethyl-pyrimidin-4-yl)-(5-methyl-thiazol-2-yl)-amine

登记号

• MDL号: MFCD21606162
• PubChem SID: 162028643
• PubChem CID: 66509330

理论计算性质

• Acid pKa: 10.469417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45610175
• LogD (pH = 7.4): 0.28482965
• Log P: 2.3443766
• 摩尔折射率: 85.4056 cm^3
• 极化性: 32.339096 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false