4-ethyl-5-methyl-6-[4-(thian-4-yl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 469361
• 分子式: C16H27N5S
• 平均质量: 321.48408
• 单一同位素质量: 321.19871689
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H27N5S/c1-3-14-12(2)15(19-16(17)18-14)21-8-6-20(7-9-21)13-4-10-22-11-5-13/h13H,3-11H2,1-2H3,(H2,17,18,19)
• InChIKey: HLGSZFRYUHMRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-[4-(thian-4-yl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-[4-(thian-4-yl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.77983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4141076
• LogD (pH = 7.4): 1.4907346
• Log P: 2.6472042
• 摩尔折射率: 96.8736 cm^3
• 极化性: 35.88624 Å^3
• 极化表面积: 58.28 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: 1
• Log P: 2.71
• LOG S: -2.76
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3