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

• ChemBase编号: 742707
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCC1CCOCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCC1CCOCC1
• InChI: InChI=1S/C16H26N4O3S/c1-24(21,22)14-11-19-16(18-9-12-4-7-23-8-5-12)20-15(14)13-3-2-6-17-10-13/h11-13,17H,2-10H2,1H3,(H,18,19,20)
• InChIKey: KFQBBIQLBZJUEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.427337
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2805629
• LogD (pH = 7.4): -2.0267148
• Log P: -0.1457495
• 摩尔折射率: 95.0283 cm^3
• 极化性: 36.64598 Å^3
• 极化表面积: 93.21 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: -0.73
• LOG S: -0.15
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5