N,N-diethyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 786885
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(CC)CC)C1CNCCC1
• Canonical SMILES: CCN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)CC
• InChI: InChI=1S/C14H24N4O2S/c1-4-18(5-2)14-16-10-12(21(3,19)20)13(17-14)11-7-6-8-15-9-11/h10-11,15H,4-9H2,1-3H3
• InChIKey: XTOFWSOUGGQHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N,N-diethyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N,N-diethyl-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 19.604734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.353005
• LogD (pH = 7.4): -1.097625
• Log P: 0.7813453
• 摩尔折射率: 85.4668 cm^3
• 极化性: 32.97565 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.54
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5