2-[(6-cyclopropylpyrimidin-4-yl)amino]-N-methylethane-1-sulfonamide

• ChemBase编号: 562025
• 分子式: C10H16N4O2S
• 平均质量: 256.32464
• 单一同位素质量: 256.09939677
• SMILES: S(=O)(=O)(CCNc1cc(C2CC2)ncn1)NC
• Canonical SMILES: CNS(=O)(=O)CCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C10H16N4O2S/c1-11-17(15,16)5-4-12-10-6-9(8-2-3-8)13-7-14-10/h6-8,11H,2-5H2,1H3,(H,12,13,14)
• InChIKey: AEVBRLCSHGETIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-cyclopropylpyrimidin-4-yl)amino]-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-[(6-cyclopropylpyrimidin-4-yl)amino]-N-methylethanesulfonamide
• 别名: 2-[(6-cyclopropylpyrimidin-4-yl)amino]-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.607727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67966914
• LogD (pH = 7.4): -0.31040367
• Log P: -0.30277166
• 摩尔折射率: 66.3387 cm^3
• 极化性: 25.296577 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.35
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5