2-{4-[2-(methoxymethyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}-N-methylethane-1-sulfonamide

• ChemBase编号: 660210
• 分子式: C11H16N6O3S
• 平均质量: 312.34814
• 单一同位素质量: 312.1004594
• SMILES: S(=O)(=O)(CCn1nnc(c1)c1cnc(nc1)COC)NC
• Canonical SMILES: COCc1ncc(cn1)c1nnn(c1)CCS(=O)(=O)NC
• InChI: InChI=1S/C11H16N6O3S/c1-12-21(18,19)4-3-17-7-10(15-16-17)9-5-13-11(8-20-2)14-6-9/h5-7,12H,3-4,8H2,1-2H3
• InChIKey: XZJOMWDCQPKMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(methoxymethyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-{4-[2-(methoxymethyl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}-N-methylethanesulfonamide
• 别名: 2-{4-[2-(methoxymethyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.169807
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9702996
• LogD (pH = 7.4): -0.97036517
• Log P: -0.97029775
• 摩尔折射率: 86.9431 cm^3
• 极化性: 30.715422 Å^3
• 极化表面积: 111.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.72
• LOG S: -1.32
• 极化表面积: 111.89 Å^2
• 可自由旋转的化学键: 6