5-methanesulfonyl-4-(piperidin-3-yl)-N-(pyridin-4-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 584936
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1ccncc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCc1ccncc1
• InChI: InChI=1S/C16H21N5O2S/c1-24(22,23)14-11-20-16(19-9-12-4-7-17-8-5-12)21-15(14)13-3-2-6-18-10-13/h4-5,7-8,11,13,18H,2-3,6,9-10H2,1H3,(H,19,20,21)
• InChIKey: BYULMZQDNYSUCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.592289
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3050919
• LogD (pH = 7.4): -1.9427111
• Log P: -0.060735647
• 摩尔折射率: 94.1905 cm^3
• 极化性: 36.145153 Å^3
• 极化表面积: 96.87 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: 6
• 质子供体: 2
• Log P: -0.88
• LOG S: 0.46
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 5