5-methanesulfonyl-4-(piperidin-3-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 328352
• 分子式: C15H21N5O2S2
• 平均质量: 367.48954
• 单一同位素质量: 367.11366694
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCc1ncsc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCCc1cscn1
• InChI: InChI=1S/C15H21N5O2S2/c1-24(21,22)13-8-18-15(17-6-4-12-9-23-10-19-12)20-14(13)11-3-2-5-16-7-11/h8-11,16H,2-7H2,1H3,(H,17,18,20)
• InChIKey: DTTNVSIKVGIFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-2-amine
• 别名: 5-(methylsulfonyl)-4-piperidin-3-yl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.329951
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.001003
• LogD (pH = 7.4): -1.7467403
• Log P: 0.1342142
• 摩尔折射率: 95.733 cm^3
• 极化性: 36.63248 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.75
• LOG S: -0.23
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 6