N4-ethyl-N2-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 506217
• 分子式: C12H21N5O2S
• 平均质量: 299.39244
• 单一同位素质量: 299.14159594
• SMILES: S(=O)(=O)(N1CCC(Nc2nc(ccn2)NCC)CC1)C
• Canonical SMILES: CCNc1ccnc(n1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C12H21N5O2S/c1-3-13-11-4-7-14-12(16-11)15-10-5-8-17(9-6-10)20(2,18)19/h4,7,10H,3,5-6,8-9H2,1-2H3,(H2,13,14,15,16)
• InChIKey: HQNUIQGQVWMNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-[1-(methylsulfonyl)piperidin-4-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.346913
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9070476
• LogD (pH = 7.4): -0.83086056
• Log P: -0.6259175
• 摩尔折射率: 81.4413 cm^3
• 极化性: 30.190153 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.32
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4