5-methanesulfonyl-2-methyl-N-(oxolan-2-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 614685
• 分子式: C11H17N3O3S
• 平均质量: 271.33598
• 单一同位素质量: 271.09906242
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCC1OCCC1)C
• Canonical SMILES: Cc1ncc(c(n1)NCC1CCCO1)S(=O)(=O)C
• InChI: InChI=1S/C11H17N3O3S/c1-8-12-7-10(18(2,15)16)11(14-8)13-6-9-4-3-5-17-9/h7,9H,3-6H2,1-2H3,(H,12,13,14)
• InChIKey: ZPRVSEAOCUMNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
• 别名: 2-methyl-5-(methylsulfonyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.729699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.089235015
• LogD (pH = 7.4): -0.08894607
• Log P: -0.088942364
• 摩尔折射率: 70.1123 cm^3
• 极化性: 26.67777 Å^3
• 极化表面积: 81.18 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.04
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4