4-[3-(methanesulfonylmethyl)piperidin-1-yl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 849614
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: n1c(N2CC(CS(=O)(=O)C)CCC2)cc(nc1N)C(C)C
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C14H24N4O2S/c1-10(2)12-7-13(17-14(15)16-12)18-6-4-5-11(8-18)9-21(3,19)20/h7,10-11H,4-6,8-9H2,1-3H3,(H2,15,16,17)
• InChIKey: AJXNNMIFZQUMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(methanesulfonylmethyl)piperidin-1-yl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-[3-(methanesulfonylmethyl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-isopropyl-6-{3-[(methylsulfonyl)methyl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.972174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5836814
• LogD (pH = 7.4): 0.702114
• Log P: 1.1670008
• 摩尔折射率: 86.5359 cm^3
• 极化性: 32.62543 Å^3
• 极化表面积: 89.18 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: 1
• Log P: 0.94
• LOG S: -2.63
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 4