5-methanesulfonyl-2-methyl-N-(oxan-4-yl)pyrimidin-4-amine

• ChemBase编号: 766392
• 分子式: C11H17N3O3S
• 平均质量: 271.33598
• 单一同位素质量: 271.09906242
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC1CCOCC1
• Canonical SMILES: Cc1ncc(c(n1)NC1CCOCC1)S(=O)(=O)C
• InChI: InChI=1S/C11H17N3O3S/c1-8-12-7-10(18(2,15)16)11(13-8)14-9-3-5-17-6-4-9/h7,9H,3-6H2,1-2H3,(H,12,13,14)
• InChIKey: XASCDSRIDNNKFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.149523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49172023
• LogD (pH = 7.4): -0.49143425
• Log P: -0.49143058
• 摩尔折射率: 70.3331 cm^3
• 极化性: 26.677744 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.04
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 3